ChemSpider 2D Image | N-(4-Bromophenyl)-2,2-bis(3-methylphenyl)cyclopropanecarboxamide | C24H22BrNO

N-(4-Bromophenyl)-2,2-bis(3-methylphenyl)cyclopropanecarboxamide

  • Molecular FormulaC24H22BrNO
  • Average mass420.342 Da
  • Monoisotopic mass419.088470 Da
  • ChemSpider ID2359747

More details:

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

Cyclopropanecarboxamide, N-(4-bromophenyl)-2,2-bis(3-methylphenyl)- [ACD/Index Name]
N-(4-Bromophenyl)-2,2-bis(3-methylphenyl)cyclopropanecarboxamide [ACD/IUPAC Name]
N-(4-Bromophényl)-2,2-bis(3-méthylphényl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-2,2-bis(3-methylphenyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
2,2-Di-m-tolyl-cyclopropanecarboxylic acid (4-bromo-phenyl)-amide

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

BAS 00402724 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 568.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.6±30.1 °C
Index of Refraction: 1.662
Molar Refractivity: 113.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32606.11
ACD/KOC (pH 5.5): 59183.88
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32606.15
ACD/KOC (pH 7.4): 59183.95
Polar Surface Area: 29 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 307.4±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  0.004612
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00097638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5726
   Biowin2 (Non-Linear Model)     :   0.0748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7182  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0363
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0353
 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):  2.8E-007 Pa (2.1E-009 mm Hg)
  Log Koa (Koawin est  ): 15.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  1.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3934 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (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 = 4.435 (BCF = 2.725e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.897E+007  hours   (3.291E+006 days)
    Half-Life from Model Lake : 8.615E+008  hours   (3.59E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.00697         9.73         1000       
   Water     0.776           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

Click to predict properties on the Chemicalize site


Advertisement