ChemSpider 2D Image | N-(4-Bromo-3-chlorophenyl)cyclopropanecarboxamide | C10H9BrClNO

N-(4-Bromo-3-chlorophenyl)cyclopropanecarboxamide

  • Molecular FormulaC10H9BrClNO
  • Average mass274.542 Da
  • Monoisotopic mass272.955597 Da
  • ChemSpider ID1716398

More details:

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

Cyclopropanecarboxamide, N-(4-bromo-3-chlorophenyl)- [ACD/Index Name]
N-(4-Brom-3-chlorphenyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-(4-Bromo-3-chlorophenyl)cyclopropanecarboxamide [ACD/IUPAC Name]
N-(4-Bromo-3-chlorophényl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
22444-00-4 [RN]
AC1M563R
AGN-PC-0KEGHT
ARONIS001744
c10h9brclno
CHEMBL1467291
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40924861 [DBID]
MLS000099359 [DBID]
SMR000071506 [DBID]
TimTec1_002481 [DBID]
ZINC02999725 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 422.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.4±25.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 60.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.35
    ACD/KOC (pH 5.5): 1518.37
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.35
    ACD/KOC (pH 7.4): 1518.37
    Polar Surface Area: 29 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 160.0±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 2.46E-005 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):  20.24
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.517E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -7.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5342
   Biowin2 (Non-Linear Model)     :   0.1310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1956  (months      )
   Biowin4 (Primary Survey Model) :   3.3382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2715
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6209
 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):  0.00328 Pa (2.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000915 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.032 
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  0.476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7267 E-12 cm3/molecule-sec
      Half-Life =     3.923 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.3
      Log Koc:  2.579 

 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 = 1.941 (BCF = 87.39)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.832E+005  hours   (2.847E+004 days)
    Half-Life from Model Lake : 7.453E+006  hours   (3.105E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00709         94.2         1000       
   Water     9.37            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.676           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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