ChemSpider 2D Image | N,N'-Di(2-pyridinyl)-1,3-adamantanedicarboxamide | C22H24N4O2

N,N'-Di(2-pyridinyl)-1,3-adamantanedicarboxamide

  • Molecular FormulaC22H24N4O2
  • Average mass376.452 Da
  • Monoisotopic mass376.189911 Da
  • ChemSpider ID2194786

More details:

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

N,N'-Di(2-pyridinyl)-1,3-adamantandicarboxamid [German] [ACD/IUPAC Name]
N,N'-Di(2-pyridinyl)-1,3-adamantanedicarboxamide [ACD/IUPAC Name]
N,N'-Di(2-pyridinyl)-1,3-adamantanedicarboxamide [French] [ACD/IUPAC Name]
N,N'-Di(pyridin-2-yl)adamantane-1,3-dicarboxamide
Tricyclo[3.3.1.13,7]decane-1,3-dicarboxamide, N1,N3-di-2-pyridinyl- [ACD/Index Name]
188110-31-8 [RN]
1-N,3-N-dipyridin-2-yladamantane-1,3-dicarboxamide
N-(2-pyridyl)[3-(N-(2-pyridyl)carbamoyl)adamantanyl]carboxamide
N,N'-di(pyridin-2-yl)tricyclo[3.3.1.13,7]decane-1,3-dicarboxamide
N,N'-di-2-pyridinyl-1,3-adamantanedicarboxamide

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

MLS000099348 [DBID]
SMR000071495 [DBID]
ZINC04058434 [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: 683.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.3±27.3 °C
    Index of Refraction: 1.703
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.45
    ACD/KOC (pH 5.5): 1066.95
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 123.29
    ACD/KOC (pH 7.4): 1092.06
    Polar Surface Area: 84 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 80.4±3.0 dyne/cm
    Molar Volume: 272.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.59E-011 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):  8.889
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.024E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -16.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3116
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4062  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1227
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0906
 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):  7.45E-009 Pa (5.59E-011 mm Hg)
  Log Koa (Koawin est  ): 19.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  403 
       Octanol/air (Koa) model:  5.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4732 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.746E+005
      Log Koc:  5.439 

 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 = 1.718 (BCF = 52.29)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.377E+014  hours   (3.074E+013 days)
    Half-Life from Model Lake : 8.047E+015  hours   (3.353E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       8.76e-008       5.64         1000       
   Water     6.05            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.245           3.89e+004    0          
     Persistence Time: 6.87e+003 hr

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