ChemSpider 2D Image | 4,4'-Dibromo-2-nitrobiphenyl | C12H7Br2NO2

4,4'-Dibromo-2-nitrobiphenyl

  • Molecular FormulaC12H7Br2NO2
  • Average mass356.997 Da
  • Monoisotopic mass354.884338 Da
  • ChemSpider ID1249273

More details:

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

1,1'-Biphenyl, 4,4'-dibromo-2-nitro- [ACD/Index Name]
4,4'-Dibrom-2-nitrobiphenyl [German] [ACD/IUPAC Name]
4,4'-Dibromo-2-nitro-1,1'-biphenyl
4,4'-Dibromo-2-nitrobiphenyl [ACD/IUPAC Name]
4,4'-Dibromo-2-nitrobiphényle [French] [ACD/IUPAC Name]
439797-69-0 [RN]
(R)-MethylN-tert-butoxycarbonylMorpholine-3-carboxylate;METHYL (S)-4-BOC-MORPHOLINE-3-CARBOXYLATE
[439797-69-0] [RN]
4,4-dibromo-2-nitro-1,1-biphenyl
4,4-dibromo-2-nitrobiphenyl
More...

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

A3572/0151590 [DBID]
CCRIS 4693 [DBID]
ZINC01442503 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 406.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 199.7±24.6 °C
    Index of Refraction: 1.652
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5930.63
    ACD/KOC (pH 5.5): 17473.39
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5930.63
    ACD/KOC (pH 7.4): 17473.39
    Polar Surface Area: 46 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 198.9±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-007  (Modified Grain method)
    Subcooled liquid VP: 7.51E-006 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):  0.0612
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-007  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.518E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -4.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0519
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9687  (months      )
   Biowin4 (Primary Survey Model) :   2.9173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1465
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0460
 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):  0.001 Pa (7.51E-006 mm Hg)
  Log Koa (Koawin est  ): 10.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.00519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0976 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6068 E-12 cm3/molecule-sec
      Half-Life =    17.628 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.93E+004
      Log Koc:  4.286 

 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 = 3.423 (BCF = 2649)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1804  hours   (75.15 days)
    Half-Life from Model Lake : 1.983E+004  hours   (826.4 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.536           423          1000       
   Water     5.63            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  35.9            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement