ChemSpider 2D Image | 2-Bromo-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide | C17H19BrClNO2

2-Bromo-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC17H19BrClNO2
  • Average mass384.695 Da
  • Monoisotopic mass383.028748 Da
  • ChemSpider ID3377350

More details:

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

2-Brom-N-(3-chlorphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
2-Bromo-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
2-Bromo-N-(3-chlorophényl)-4,7,7-triméthyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-1-carboxamide, 2-bromo-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo- [ACD/Index Name]
(2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptyl)-N-(3-chlorophenyl)carboxamide
1005154-86-8 [RN]
3-bromo-N-(3-chlorophenyl)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-4-carboxamide
AC1N542E
AGN-PC-0547I0
AKOS002182384
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42177048 [DBID]
MLS000698130 [DBID]
SMR000225329 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 498.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 255.0±28.7 °C
    Index of Refraction: 1.631
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 483.60
    ACD/KOC (pH 5.5): 2905.07
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 483.60
    ACD/KOC (pH 7.4): 2905.07
    Polar Surface Area: 46 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 254.5±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.1E-008 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):  1.008
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.026E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -10.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0010
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4583  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2038
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9906
 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):  1.21E-005 Pa (9.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3513 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1558
      Log Koc:  3.193 

 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 = 2.525 (BCF = 335.1)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+009  hours   (9.55E+007 days)
    Half-Life from Model Lake :   2.5E+010  hours   (1.042E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       1.16e-005       15.7         1000       
   Water     3.87            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.72            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

    Click to predict properties on the Chemicalize site


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