ChemSpider 2D Image | (4,6-Dimethyl-2-pyrimidinyl)[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]cyanamide | C16H13N5O2

(4,6-Dimethyl-2-pyrimidinyl)[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]cyanamide

  • Molecular FormulaC16H13N5O2
  • Average mass307.307 Da
  • Monoisotopic mass307.106934 Da
  • ChemSpider ID571857

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4,6-Dimethyl-2-pyrimidinyl)[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]cyanamid [German] [ACD/IUPAC Name]
(4,6-Dimethyl-2-pyrimidinyl)[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]cyanamide [ACD/IUPAC Name]
(4,6-Diméthyl-2-pyrimidinyl)[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)méthyl]cyanamide [French] [ACD/IUPAC Name]
(4,6-dimethylpyrimidin-2-yl)[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]cyanamide
Cyanamide, N-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-N-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
(4,6-Dimethyl-pyrimidin-2-yl)-(1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl)-cyanamide
(4,6-dimethylpyrimidin-2-yl)-[(1,3-dioxoisoindol-2-yl)methyl]cyanamide
2-{[cyano(4,6-dimethylpyrimidin-2-yl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
2-{[cyano(4,6-dimethylpyrimidin-2-yl)amino]methyl}isoindole-1,3-dione
304871-75-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0934/0043754 [DBID]
AG-205/34704006 [DBID]
MLS000080161 [DBID]
SMR000036176 [DBID]
ZINC00034184 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 508.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.4±30.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.83
    ACD/KOC (pH 5.5): 251.32
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.83
    ACD/KOC (pH 7.4): 251.32
    Polar Surface Area: 90 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 76.7±3.0 dyne/cm
    Molar Volume: 218.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-012  (Modified Grain method)
    Subcooled liquid VP: 8.28E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  70.87
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.77 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.214E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -5.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7106
   Biowin2 (Non-Linear Model)     :   0.4499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0287
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3586
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1E-007 Pa (8.28E-010 mm Hg)
  Log Koa (Koawin est  ): 8.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.2 
       Octanol/air (Koa) model:  2.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0021 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6164 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.09
      Log Koc:  1.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.280 (BCF = 19.05)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+004  hours   (505 days)
    Half-Life from Model Lake : 1.324E+005  hours   (5515 days)

 Removal In Wastewater Treatment:
    Total removal:               3.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.157           4.17         1000       
   Water     21              900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.196           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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