ChemSpider 2D Image | 2-Bromo-4,7,7-trimethyl-N-(1-naphthyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide | C21H22BrNO2

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

  • Molecular FormulaC21H22BrNO2
  • Average mass400.309 Da
  • Monoisotopic mass399.083374 Da
  • ChemSpider ID4350024

More details:

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

2-Brom-4,7,7-trimethyl-N-(1-naphthyl)-3-oxobicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
2-Bromo-4,7,7-trimethyl-N-(1-naphthyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
2-Bromo-4,7,7-triméthyl-N-(1-naphtyl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-1-carboxamide, 2-bromo-4,7,7-trimethyl-N-1-naphthalenyl-3-oxo- [ACD/Index Name]
(1S,2S,4S)-2-bromo-4,7,7-trimethyl-N-(naphthalen-1-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
(2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptyl)-N-naphthylcarboxamide
1005117-96-3 [RN]
2-bromo-4,7,7-trimethyl-N-(naphthalen-1-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
3-bromo-1,7,7-trimethyl-N-naphthalen-1-yl-2-oxobicyclo[2.2.1]heptane-4-carboxamide
NEVYBORRHNCPOB-UHFFFAOYSA-N

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

AF-399/42177027 [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: 558.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.4±28.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 103.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 710.73
    ACD/KOC (pH 5.5): 3826.94
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 710.73
    ACD/KOC (pH 7.4): 3826.95
    Polar Surface Area: 46 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 276.7±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-011  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  0.2839
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.418E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -11.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1760
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6304  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1758
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8746
 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):  5.77E-007 Pa (4.33E-009 mm Hg)
  Log Koa (Koawin est  ): 16.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2 
       Octanol/air (Koa) model:  4.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1646 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.526E+004
      Log Koc:  4.815 

 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 = 2.934 (BCF = 860)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.775E+010  hours   (7.395E+008 days)
    Half-Life from Model Lake : 1.936E+011  hours   (8.068E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       3.12e-005       1.77         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  8.53            3.89e+004    0          
     Persistence Time: 8.88e+003 hr

    Click to predict properties on the Chemicalize site


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