ChemSpider 2D Image | N-Benzyl-2,2-bis(4-ethylphenyl)cyclopropanecarboxamide | C27H29NO

N-Benzyl-2,2-bis(4-ethylphenyl)cyclopropanecarboxamide

  • Molecular FormulaC27H29NO
  • Average mass383.525 Da
  • Monoisotopic mass383.224915 Da
  • ChemSpider ID3114896

More details:

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

Cyclopropanecarboxamide, 2,2-bis(4-ethylphenyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2,2-bis(4-ethylphenyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-2,2-bis(4-ethylphenyl)cyclopropanecarboxamide [ACD/IUPAC Name]
N-Benzyl-2,2-bis(4-éthylphényl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
[2,2-bis(4-ethylphenyl)cyclopropyl]-N-benzylcarboxamide
2,2-Bis-(4-ethyl-phenyl)-cyclopropanecarboxylic acid benzylamide

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

A1954/0082147 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 353.3±15.1 °C
Index of Refraction: 1.603
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25306.86
ACD/KOC (pH 5.5): 49365.47
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25306.89
ACD/KOC (pH 7.4): 49365.52
Polar Surface Area: 29 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 346.4±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-009 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):  0.007737
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00093283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.844E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -9.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8286
   Biowin2 (Non-Linear Model)     :   0.8152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9576  (months      )
   Biowin4 (Primary Survey Model) :   3.2142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2619
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5790
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 15.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  1.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1356 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.562 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    :  1.665E+007
      Log Koc:  7.221 

 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 = 4.439 (BCF = 2.745e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.333E+007  hours   (2.222E+006 days)
    Half-Life from Model Lake : 5.818E+008  hours   (2.424E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0245          9.12         1000       
   Water     1.55            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

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