ChemSpider 2D Image | 6-Amino-2-[(2-chlorobenzyl)sulfanyl]-4(1H)-pyrimidinone | C11H10ClN3OS

6-Amino-2-[(2-chlorobenzyl)sulfanyl]-4(1H)-pyrimidinone

  • Molecular FormulaC11H10ClN3OS
  • Average mass267.735 Da
  • Monoisotopic mass267.023315 Da
  • ChemSpider ID621800

More details:

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

4(1H)-Pyrimidinone, 6-amino-2-[[(2-chlorophenyl)methyl]thio]- [ACD/Index Name]
6-Amino-2-[(2-chlorbenzyl)sulfanyl]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Amino-2-[(2-chlorobenzyl)sulfanyl]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Amino-2-[(2-chlorobenzyl)sulfanyl]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-amino-2-[(2-chlorobenzyl)sulfanyl]pyrimidin-4(1H)-one
6-amino-2-[(2-chlorobenzyl)sulfanyl]pyrimidin-4(3H)-one
333411-14-6 [RN]
6-amino-2-((2-chlorobenzyl)thio)pyrimidin-4(1H)-one
6-AMINO-2-(2-CHLORO BENZYLSULFANYL)-3H-PYRIMIDIN-4-ONE
6-Amino-2-(2-chloro-benzylsulfanyl)-1H-pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02563143 [DBID]
EU-0048986 [DBID]
ZINC00106177 [DBID]
ZINC04993209 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 422.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.1±31.5 °C
    Index of Refraction: 1.698
    Molar Refractivity: 69.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.40
    ACD/KOC (pH 5.5): 185.87
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 9.73
    ACD/KOC (pH 7.4): 173.87
    Polar Surface Area: 93 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 180.0±7.0 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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  1827
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.259E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -11.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5915
   Biowin2 (Non-Linear Model)     :   0.1546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0615
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1485
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 13.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  3.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6057 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.83E+004
      Log Koc:  4.583 

 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 = 0.213 (BCF = 1.634)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.728E+010  hours   (1.553E+009 days)
    Half-Life from Model Lake : 4.066E+011  hours   (1.694E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.24e-005       2.39         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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