ChemSpider 2D Image | 2,6-Dibromo-4-hydroxybenzonitrile | C7H3Br2NO

2,6-Dibromo-4-hydroxybenzonitrile

  • Molecular FormulaC7H3Br2NO
  • Average mass276.913 Da
  • Monoisotopic mass274.858124 Da
  • ChemSpider ID13505470

More details:

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

2,6-Dibrom-4-hydroxybenzonitril [German] [ACD/IUPAC Name]
2,6-Dibromo-4-hydroxybenzonitrile [ACD/IUPAC Name]
2,6-Dibromo-4-hydroxybenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2,6-dibromo-4-hydroxy- [ACD/Index Name]
3,5-Dibromo-4-Cyano Phenol
3,5-Dibromo-4-Cyano Phenol (en)
74283-33-3 [RN]
DS-5517
MFCD07787512

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

    Density: 2.2±0.1 g/cm3
    Boiling Point: 401.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 196.5±28.7 °C
    Index of Refraction: 1.711
    Molar Refractivity: 48.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 175.68
    ACD/KOC (pH 5.5): 1287.13
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 8.09
    ACD/KOC (pH 7.4): 59.29
    Polar Surface Area: 44 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 80.9±5.0 dyne/cm
    Molar Volume: 123.5±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  43.87
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1148.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-010  atm-m3/mole
   Group Method:   9.52E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -7.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.7813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3742
   Biowin6 (MITI Non-Linear Model):   0.1822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7259
 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):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 10.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4720 E-12 cm3/molecule-sec
      Half-Life =     4.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434.5
      Log Koc:  2.638 

 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 = 1.510 (BCF = 32.39)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.023E+006  hours   (4.264E+004 days)
    Half-Life from Model Lake : 1.116E+007  hours   (4.652E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00711         104          1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.66            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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