ChemSpider 2D Image | 2,2-Bis(3-methylphenyl)-N-(2-methyl-2-propanyl)cyclopropanecarboxamide | C22H27NO

2,2-Bis(3-methylphenyl)-N-(2-methyl-2-propanyl)cyclopropanecarboxamide

  • Molecular FormulaC22H27NO
  • Average mass321.456 Da
  • Monoisotopic mass321.209259 Da
  • ChemSpider ID2158751

More details:

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

2,2-Bis(3-methylphenyl)-N-(2-methyl-2-propanyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
2,2-Bis(3-methylphenyl)-N-(2-methyl-2-propanyl)cyclopropanecarboxamide [ACD/IUPAC Name]
2,2-Bis(3-méthylphényl)-N-(2-méthyl-2-propanyl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
Cyclopropanecarboxamide, N-(1,1-dimethylethyl)-2,2-bis(3-methylphenyl)- [ACD/Index Name]
2,2-Di-m-tolyl-cyclopropanecarboxylic acid tert-butylamide
N-(tert-butyl)[2,2-bis(3-methylphenyl)cyclopropyl]carboxamide
N-(tert-butyl)-2,2-bis(3-methylphenyl)cyclopropanecarboxamide
N-tert-butyl-2,2-bis(3-methylphenyl)cyclopropanecarboxamide

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

BIM-0049828.P001 [DBID]
CBMicro_049877 [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: 483.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 297.6±13.7 °C
Index of Refraction: 1.569
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2895.97
ACD/KOC (pH 5.5): 10460.37
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2895.97
ACD/KOC (pH 7.4): 10460.38
Polar Surface Area: 29 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 302.2±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.23E-007 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):  0.2499
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.043E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -7.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5461
   Biowin2 (Non-Linear Model)     :   0.2392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8606  (months      )
   Biowin4 (Primary Survey Model) :   3.1454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1997
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2265
 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):  2.97E-005 Pa (2.23E-007 mm Hg)
  Log Koa (Koawin est  ): 13.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  3.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8365 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.512E+005
      Log Koc:  5.654 

 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 = 3.416 (BCF = 2607)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.965E+006  hours   (1.236E+005 days)
    Half-Life from Model Lake : 3.235E+007  hours   (1.348E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0069          8.9          1000       
   Water     4.77            1.44e+003    1000       
   Soil      64.8            2.88e+003    1000       
   Sediment  30.4            1.3e+004     0          
     Persistence Time: 3.92e+003 hr

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