ChemSpider 2D Image | 3,5-Dibromo-4-hydroxybenzoic acid | C7H4Br2O3

3,5-Dibromo-4-hydroxybenzoic acid

  • Molecular FormulaC7H4Br2O3
  • Average mass295.913 Da
  • Monoisotopic mass293.852692 Da
  • ChemSpider ID69309

More details:

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

3,5-Dibromo-4-hydroxybenzoic acid [ACD/IUPAC Name]
222-075-0 [EINECS]
3,5-Dibrom-4-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3337-62-0 [RN]
Acide 3,5-dibromo-4-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dibromo-4-hydroxy- [ACD/Index Name]
dbha
QVR DQ CE EE [WLN]
[3337-62-0] [RN]
2416147 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

95Z5A9EPEI [DBID]
AIDS018050 [DBID]
AIDS-018050 [DBID]
C03925 [DBID]
CCRIS 4693 [DBID]
CHEBI:1395 [DBID]
MFCD00002548 [DBID]
NSC 21184 [DBID]
NSC21184 [DBID]
UNII:95Z5A9EPEI [DBID]
More...

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

Density: 2.2±0.1 g/cm3
Boiling Point: 342.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 160.6±27.9 °C
Index of Refraction: 1.685
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 16.48
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 132.8±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-007  (Modified Grain method)
    Subcooled liquid VP: 1.43E-005 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):  95.97
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-012  atm-m3/mole
   Group Method:   9.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.311E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6787
   Biowin2 (Non-Linear Model)     :   0.2283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6230
   Biowin6 (MITI Non-Linear Model):   0.5401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9915
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 13.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  4.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8051 E-12 cm3/molecule-sec
      Half-Life =    13.285 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.16
      Log Koc:  1.807 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.034E+009  hours   (4.309E+007 days)
    Half-Life from Model Lake : 1.128E+010  hours   (4.7E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       7.86e-006       319          1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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