ChemSpider 2D Image | 4-({[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]carbonyl}amino)-N-(2-phenylethyl)benzamide | C25H30N2O2

4-({[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]carbonyl}amino)-N-(2-phenylethyl)benzamide

  • Molecular FormulaC25H30N2O2
  • Average mass390.518 Da
  • Monoisotopic mass390.230713 Da
  • ChemSpider ID4098039

More details:

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

4-({[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]carbonyl}amino)-N-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
4-({[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]carbonyl}amino)-N-(2-phenylethyl)benzamide [ACD/IUPAC Name]
4-({[2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropyl]carbonyl}amino)-N-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[[2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]carbonyl]amino]-N-(2-phenylethyl)- [ACD/Index Name]
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-N-{4-[N-(2-phenylethyl)carbamoyl]phenyl}carboxamide
4-({[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]carbonyl}amino)-N-(2-phenylethyl)benzamide
4-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-N-(2-phenylethyl)benzamide
4-[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropaneamido]-N-(2-phenylethyl)benzamide
696637-27-1 [RN]
Benzamide, 4-[[[2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropyl]carbonyl]amino]-N-(2-phenylethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3450/0146536 [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: 606.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 184.2±31.7 °C
Index of Refraction: 1.623
Molar Refractivity: 119.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9030.80
ACD/KOC (pH 5.5): 23610.16
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9030.80
ACD/KOC (pH 7.4): 23610.16
Polar Surface Area: 58 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 340.0±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 5.98E-011 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):  0.03149
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.562E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -9.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9808
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9628  (months      )
   Biowin4 (Primary Survey Model) :   3.4781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0284
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6833
 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):  7.97E-009 Pa (5.98E-011 mm Hg)
  Log Koa (Koawin est  ): 15.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  376 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2596 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+005
      Log Koc:  5.041 

 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 = 3.850 (BCF = 7080)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.768E+008  hours   (1.153E+007 days)
    Half-Life from Model Lake :  3.02E+009  hours   (1.258E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00626         0.497        1000       
   Water     3.32            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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