ChemSpider 2D Image | N-[(4-Chlorophenyl)(phenyl)methyl]-1-phenylcyclobutanecarboxamide | C24H22ClNO

N-[(4-Chlorophenyl)(phenyl)methyl]-1-phenylcyclobutanecarboxamide

  • Molecular FormulaC24H22ClNO
  • Average mass375.891 Da
  • Monoisotopic mass375.138977 Da
  • ChemSpider ID11064507

More details:

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

Cyclobutanecarboxamide, N-[(4-chlorophenyl)phenylmethyl]-1-phenyl- [ACD/Index Name]
N-[(4-Chlorophenyl)(phenyl)methyl]-1-phenylcyclobutanecarboxamide [ACD/IUPAC Name]
N-[(4-Chlorophényl)(phényl)méthyl]-1-phénylcyclobutanecarboxamide [French] [ACD/IUPAC Name]
N-[(4-Chlorphenyl)(phenyl)methyl]-1-phenylcyclobutancarboxamid [German] [ACD/IUPAC Name]
N-[(4-CHLOROPHENYL)(PHENYL)METHYL]-1-PHENYLCYCLOBUTANE-1-CARBOXAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 586.6±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.6±29.8 °C
Index of Refraction: 1.623
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7170.53
ACD/KOC (pH 5.5): 20016.79
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7170.53
ACD/KOC (pH 7.4): 20016.79
Polar Surface Area: 29 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 310.2±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-011  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  0.01989
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.529E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -9.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6686
   Biowin2 (Non-Linear Model)     :   0.5552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9396  (months      )
   Biowin4 (Primary Survey Model) :   3.2018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0413
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6949
 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):  6.6E-007 Pa (4.95E-009 mm Hg)
  Log Koa (Koawin est  ): 15.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9310 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.766 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    :  5.017E+006
      Log Koc:  6.700 

 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 = 4.111 (BCF = 1.291e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+008  hours   (4.787E+006 days)
    Half-Life from Model Lake : 1.253E+009  hours   (5.222E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00591         9.53         1000       
   Water     1.93            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

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