ChemSpider 2D Image | 4-(3-Bromophenyl)-2-oxo-4,4a,5,6,7,8-hexahydro-1,3,3(2H)-naphthalenetricarbonitrile | C19H14BrN3O

4-(3-Bromophenyl)-2-oxo-4,4a,5,6,7,8-hexahydro-1,3,3(2H)-naphthalenetricarbonitrile

  • Molecular FormulaC19H14BrN3O
  • Average mass380.238 Da
  • Monoisotopic mass379.032013 Da
  • ChemSpider ID3570264

More details:

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

1,3,3(2H)-Naphthalenetricarbonitrile, 4-(3-bromophenyl)-4,4a,5,6,7,8-hexahydro-2-oxo- [ACD/Index Name]
4-(3-Bromophényl)-2-oxo-4,4a,5,6,7,8-hexahydro-1,3,3(2H)-naphtalènetricarbonitrile [French] [ACD/IUPAC Name]
4-(3-Bromophenyl)-2-oxo-4,4a,5,6,7,8-hexahydro-1,3,3(2H)-naphthalenetricarbonitrile [ACD/IUPAC Name]
4-(3-Bromophenyl)-2-oxo-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3(2H)-tricarbonitrile
4-(3-Bromphenyl)-2-oxo-4,4a,5,6,7,8-hexahydro-1,3,3(2H)-naphthalintricarbonitril [German] [ACD/IUPAC Name]
329208-38-0 [RN]
4-(3-bromophenyl)-2-oxo-3,4,5,6,7,8,4a-heptahydronaphthalene-1,3,3-tricarbonit rile
4-(3-bromophenyl)-2-oxo-3,4,5,6,7,8,4a-heptahydronaphthalene-1,3,3-tricarbonitrile
4-(3-bromophenyl)-2-oxo-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile

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

CBDivE_000473 [DBID]
TimTec1_000092 [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: 607.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.3±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 89.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1389.93
    ACD/KOC (pH 5.5): 6185.17
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1389.93
    ACD/KOC (pH 7.4): 6185.17
    Polar Surface Area: 88 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 68.7±5.0 dyne/cm
    Molar Volume: 250.9±5.0 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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  0.002526
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.142 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.446E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -13.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2548
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6663  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7058  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2625
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7937
 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):  3.79E-007 Pa (2.84E-009 mm Hg)
  Log Koa (Koawin est  ): 20.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92 
       Octanol/air (Koa) model:  1.15E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3812 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.369687 E-17 cm3/molecule-sec
      Half-Life =     3.100 Days (at 7E11 mol/cm3)
      Half-Life =     74.398 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.506E+004
      Log Koc:  4.813 

 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 = 4.656 (BCF = 4.531e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.388E+012  hours   (9.952E+010 days)
    Half-Life from Model Lake : 2.606E+013  hours   (1.086E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       2.13e-007       6.44         1000       
   Water     0.666           4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  45.7            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

    Click to predict properties on the Chemicalize site


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