ChemSpider 2D Image | (3,5-Dibromo-4-hydroxybenzylidene)malononitrile | C10H4Br2N2O

(3,5-Dibromo-4-hydroxybenzylidene)malononitrile

  • Molecular FormulaC10H4Br2N2O
  • Average mass327.960 Da
  • Monoisotopic mass325.869019 Da
  • ChemSpider ID167548

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

(3,5-Dibrom-4-hydroxybenzyliden)malononitril [German] [ACD/IUPAC Name]
(3,5-Dibromo-4-hydroxybenzylidene)malononitrile [ACD/IUPAC Name]
(3,5-Dibromo-4-hydroxybenzylidène)malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[(3,5-dibromo-4-hydroxyphenyl)methylene]- [ACD/Index Name]
(3,5-dibromo-4-hydroxybenzylidene)propanedinitrile
2-(3,5-Dibromo-4-hydroxy-benzylidene)-malononitrile
2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]propanedinitrile
26195-44-8 [RN]
3,5-dibromo-4-hydroxybenzylidenemalonitrile
31558-41-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01410801 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 384.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 186.0±27.9 °C
    Index of Refraction: 1.703
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 14.50
    ACD/KOC (pH 5.5): 110.34
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.61
    Polar Surface Area: 68 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 72.1±3.0 dyne/cm
    Molar Volume: 164.3±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-008  (Modified Grain method)
    Subcooled liquid VP: 4.4E-007 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):  20.97
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -11.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1005
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0940  (months      )
   Biowin4 (Primary Survey Model) :   2.9768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3002
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6524
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  69.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8647 E-12 cm3/molecule-sec
      Half-Life =     3.734 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4626
      Log Koc:  3.665 

 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 = 1.531 (BCF = 33.93)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.671E+009  hours   (1.946E+008 days)
    Half-Life from Model Lake : 5.096E+010  hours   (2.123E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       3.72e-006       88.1         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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