ChemSpider 2D Image | 3-Bromo-4-hydroxy-5-methoxybenzonitrile | C8H6BrNO2

3-Bromo-4-hydroxy-5-methoxybenzonitrile

  • Molecular FormulaC8H6BrNO2
  • Average mass228.043 Da
  • Monoisotopic mass226.958176 Da
  • ChemSpider ID5384527

More details:

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

3-Brom-4-hydroxy-5-methoxybenzonitril [German] [ACD/IUPAC Name]
3-Bromo-4-hydroxy-5-methoxybenzonitrile [ACD/IUPAC Name]
3-Bromo-4-hydroxy-5-méthoxybenzonitrile [French] [ACD/IUPAC Name]
52805-45-5 [RN]
Benzonitrile, 3-bromo-4-hydroxy-5-methoxy- [ACD/Index Name]
[52805-45-5] [RN]
3-bromo-4-hydroxy-5-methoxybenzenecarbonitrile
3-Bromo-4-Hydroxy-5-Methoxy-Benzonitrile
5-BROMO-4-HYDROXY-5-METHOXYBENZONITRILE
AC1ODVR1
More...

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

MFCD01123027 [DBID]
ZINC02573235 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 280.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 123.6±27.3 °C
Index of Refraction: 1.625
Molar Refractivity: 46.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.11
ACD/KOC (pH 5.5): 296.72
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.88
ACD/KOC (pH 7.4): 26.50
Polar Surface Area: 53 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 132.8±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000197 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):  175.1
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2621.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   1.86E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.987E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0834
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5484
   Biowin6 (MITI Non-Linear Model):   0.4376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8244
 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):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 10.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1895 E-12 cm3/molecule-sec
      Half-Life =     4.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191
      Log Koc:  2.281 

 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 = 1.090 (BCF = 12.31)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.754E+005  hours   (1.981E+004 days)
    Half-Life from Model Lake : 5.186E+006  hours   (2.161E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.016           117          1000       
   Water     18              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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