ChemSpider 2D Image | N-(4-Anilinophenyl)cyclopropanecarboxamide | C16H16N2O

N-(4-Anilinophenyl)cyclopropanecarboxamide

  • Molecular FormulaC16H16N2O
  • Average mass252.311 Da
  • Monoisotopic mass252.126266 Da
  • ChemSpider ID637751

More details:

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

Cyclopropanecarboxamide, N-[4-(phenylamino)phenyl]- [ACD/Index Name]
N-(4-Anilinophenyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-(4-Anilinophenyl)cyclopropanecarboxamide [ACD/IUPAC Name]
N-(4-Anilinophényl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
458554-43-3 [RN]
AC1LE4I9
AGN-PC-0JVKS4
ARONIS001982
CHEMBL1489834
Cyclopropanecarboxamide, N-[4-(phenylamino)phenyl]- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40924858 [DBID]
MLS000099375 [DBID]
SMR000071523 [DBID]
ZINC00142574 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 489.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 195.9±24.2 °C
    Index of Refraction: 1.706
    Molar Refractivity: 77.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.32
    ACD/KOC (pH 5.5): 481.94
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.32
    ACD/KOC (pH 7.4): 482.02
    Polar Surface Area: 41 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 197.9±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-006 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):  42.97
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -10.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7319
   Biowin2 (Non-Linear Model)     :   0.8818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8509
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 13.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  9.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2232 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9668
      Log Koc:  3.985 

 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 = 1.760 (BCF = 57.49)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.947E+008  hours   (4.144E+007 days)
    Half-Life from Model Lake : 1.085E+010  hours   (4.521E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       1.45e-005       1.28         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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