ChemSpider 2D Image | N-(2-Ethylphenyl)-2,2-diphenylcyclopropanecarboxamide | C24H23NO

N-(2-Ethylphenyl)-2,2-diphenylcyclopropanecarboxamide

  • Molecular FormulaC24H23NO
  • Average mass341.445 Da
  • Monoisotopic mass341.177979 Da
  • ChemSpider ID2110118

More details:

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

Cyclopropanecarboxamide, N-(2-ethylphenyl)-2,2-diphenyl- [ACD/Index Name]
N-(2-Ethylphenyl)-2,2-diphenylcyclopropancarboxamid [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-2,2-diphenylcyclopropanecarboxamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-2,2-diphénylcyclopropanecarboxamide [French] [ACD/IUPAC Name]
(2,2-diphenylcyclopropyl)-N-(2-ethylphenyl)carboxamide

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

BIM-0016970.P001 [DBID]
CBMicro_017049 [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: 534.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 326.2±15.1 °C
Index of Refraction: 1.647
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6493.23
ACD/KOC (pH 5.5): 18644.38
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6493.40
ACD/KOC (pH 7.4): 18644.85
Polar Surface Area: 29 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 291.4±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-008 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):  0.2736
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -8.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9221
   Biowin2 (Non-Linear Model)     :   0.9645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1474  (months      )
   Biowin4 (Primary Survey Model) :   3.3483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0175
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2476
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 13.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9537 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.55E+005
      Log Koc:  5.816 

 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 = 3.273 (BCF = 1875)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.362E+007  hours   (9.843E+005 days)
    Half-Life from Model Lake : 2.577E+008  hours   (1.074E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0148          10.3         1000       
   Water     5.69            1.44e+003    1000       
   Soil      69.8            2.88e+003    1000       
   Sediment  24.5            1.3e+004     0          
     Persistence Time: 3.55e+003 hr

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