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ChemSpider 2D Image | 2,5-Dibromobenzoic acid | C7H4Br2O2

2,5-Dibromobenzoic acid

  • Molecular FormulaC7H4Br2O2
  • Average mass279.914 Da
  • Monoisotopic mass277.857788 Da
  • ChemSpider ID11398

More details:

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

2,5-Dibrombenzoesäure [German] [ACD/IUPAC Name]
2,5-Dibromobenzoic acid [ACD/IUPAC Name]
210-234-7 [EINECS]
610-71-9 [RN]
Acide 2,5-dibromobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,5-dibromo- [ACD/Index Name]
QVR BE EE [WLN]
[610-71-9] [RN]
11891 [PubChem CID]
4-09-00-01027 [Beilstein]
More...

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

1868193 [Beilstein] [DBID]
516759_ALDRICH [DBID]
BRN 1868193 [DBID]
CCRIS 4693 [DBID]
MFCD00016494 [DBID] [MDL number]
NSC 190697 [DBID]
NSC190697 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 344.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 162.2±25.1 °C
Index of Refraction: 1.643
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.18
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 134.3±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-005  (Modified Grain method)
    MP  (exp database):  157 deg C
    Subcooled liquid VP: 0.000401 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):  23.82
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  446.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-008  atm-m3/mole
   Group Method:   7.92E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.768E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -6.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5705
   Biowin2 (Non-Linear Model)     :   0.1302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1446  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6146
   Biowin6 (MITI Non-Linear Model):   0.5633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 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):  0.0535 Pa (0.000401 mm Hg)
  Log Koa (Koawin est  ): 9.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-005 
       Octanol/air (Koa) model:  0.000713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00202 
       Mackay model           :  0.00447 
       Octanol/air (Koa) model:  0.054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6503 E-12 cm3/molecule-sec
      Half-Life =    16.449 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.237E+005  hours   (5153 days)
    Half-Life from Model Lake : 1.349E+006  hours   (5.623E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0577          395          1000       
   Water     12.1            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.56            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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