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ChemSpider 2D Image | 2-Amino-N,N'-dicyclohexylterephthalamide | C20H29N3O2

2-Amino-N,N'-dicyclohexylterephthalamide

  • Molecular FormulaC20H29N3O2
  • Average mass343.463 Da
  • Monoisotopic mass343.225983 Da
  • ChemSpider ID740854

More details:

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

1,4-Benzenedicarboxamide, 2-amino-N1,N4-dicyclohexyl- [ACD/Index Name]
2-Amino-N,N'-dicyclohexyltéréphtalamide [French] [ACD/IUPAC Name]
2-Amino-N,N'-dicyclohexylterephthalamid [German] [ACD/IUPAC Name]
2-Amino-N,N'-dicyclohexylterephthalamide [ACD/IUPAC Name]
[2-amino-4-(N-cyclohexylcarbamoyl)phenyl]-N-cyclohexylcarboxamide
1,4-benzenedicarboxamide, 2-amino-N,N'-dicyclohexyl-
2-amino-1-N,4-N-dicyclohexylbenzene-1,4-dicarboxamide
2-Amino-N*1*,N*4*-dicyclohexyl-terephthalamide
2-amino-N,N'-dicyclohexylbenzene-1,4-dicarboxamide
2-amino-N1,N4-dicyclohexylterephthalamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/42479710 [DBID]
ZINC00381953 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 566.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.1±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 98.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 239.64
    ACD/KOC (pH 5.5): 1757.49
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 239.65
    ACD/KOC (pH 7.4): 1757.53
    Polar Surface Area: 84 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 52.9±5.0 dyne/cm
    Molar Volume: 294.7±5.0 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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.7156
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  561.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.939E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -12.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7706
   Biowin2 (Non-Linear Model)     :   0.8330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1968  (months      )
   Biowin4 (Primary Survey Model) :   3.6547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0327
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9850
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 17.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  3.38E+004 
   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 =  90.5596 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 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    :  178.9
      Log Koc:  2.253 

 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 = 2.886 (BCF = 768.4)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+011  hours   (5.568E+009 days)
    Half-Life from Model Lake : 1.458E+012  hours   (6.074E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000516        2.83         1000       
   Water     7.31            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


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