ChemSpider 2D Image | N-(3-Chlorophenyl)-2,2-bis(3-methylphenyl)cyclopropanecarboxamide | C24H22ClNO

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

  • Molecular FormulaC24H22ClNO
  • Average mass375.891 Da
  • Monoisotopic mass375.138977 Da
  • ChemSpider ID2359073

More details:

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

Cyclopropanecarboxamide, N-(3-chlorophenyl)-2,2-bis(3-methylphenyl)- [ACD/Index Name]
N-(3-Chlorophenyl)-2,2-bis(3-methylphenyl)cyclopropanecarboxamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-2,2-bis(3-méthylphényl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-2,2-bis(3-methylphenyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
[2,2-bis(3-methylphenyl)cyclopropyl]-N-(3-chlorophenyl)carboxamide
2,2-Di-m-tolyl-cyclopropanecarboxylic acid (3-chloro-phenyl)-amide

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

A1056/0049508 [DBID]
BAS 00394178 [DBID]
ChemDiv1_025134 [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: 554.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.9±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26313.11
ACD/KOC (pH 5.5): 50762.62
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26313.14
ACD/KOC (pH 7.4): 50762.67
Polar Surface Area: 29 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 303.1±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-011  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  0.01408
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -8.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5217
   Biowin2 (Non-Linear Model)     :   0.0978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7458  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0080
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4376
 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):  5.68E-007 Pa (4.26E-009 mm Hg)
  Log Koa (Koawin est  ): 15.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28 
       Octanol/air (Koa) model:  560 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5692 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.711E+005
      Log Koc:  5.940 

 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 = 4.246 (BCF = 1.763e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.025E+007  hours   (1.677E+006 days)
    Half-Life from Model Lake : 4.391E+008  hours   (1.83E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00637         8.13         1000       
   Water     0.894           4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  45.4            3.89e+004    0          
     Persistence Time: 1.3e+004 hr

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