ChemSpider 2D Image | N-Benzyl-2,2-bis(3-methylphenyl)cyclopropanecarboxamide | C25H25NO

N-Benzyl-2,2-bis(3-methylphenyl)cyclopropanecarboxamide

  • Molecular FormulaC25H25NO
  • Average mass355.472 Da
  • Monoisotopic mass355.193604 Da
  • ChemSpider ID2159011

More details:

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

Cyclopropanecarboxamide, 2,2-bis(3-methylphenyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2,2-bis(3-methylphenyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-2,2-bis(3-methylphenyl)cyclopropanecarboxamide [ACD/IUPAC Name]
N-Benzyl-2,2-bis(3-méthylphényl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
[2,2-bis(3-methylphenyl)cyclopropyl]-N-benzylcarboxamide
2,2-Di-m-tolyl-cyclopropanecarboxylic acid benzylamide
6076-18-2 [RN]
N-BENZYL-2,2-BIS(3-METHYLPHENYL)CYCLOPROPANE-1-CARBOXAMIDE

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

A0892/0041891 [DBID]
BIM-0044502.P001 [DBID]
CBMicro_044487 [DBID]
EU-0005707 [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: 558.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 340.0±15.1 °C
Index of Refraction: 1.616
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4780.54
ACD/KOC (pH 5.5): 14974.85
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4780.55
ACD/KOC (pH 7.4): 14974.87
Polar Surface Area: 29 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 313.4±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-011  (Modified Grain method)
    Subcooled liquid VP: 6.46E-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):  0.07918
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.806E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8420
   Biowin2 (Non-Linear Model)     :   0.8679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0196  (months      )
   Biowin4 (Primary Survey Model) :   3.2547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0151
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9199
 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):  8.61E-007 Pa (6.46E-009 mm Hg)
  Log Koa (Koawin est  ): 14.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48 
       Octanol/air (Koa) model:  241 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0091 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.46E+006
      Log Koc:  6.649 

 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 = 3.682 (BCF = 4811)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.048E+007  hours   (3.77E+006 days)
    Half-Life from Model Lake : 9.871E+008  hours   (4.113E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00658         6.94         1000       
   Water     3.39            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  41.1            1.3e+004     0          
     Persistence Time: 4.52e+003 hr

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