ChemSpider 2D Image | 4-Bromo-2-chloro-5-fluorobenzoic acid | C7H3BrClFO2

4-Bromo-2-chloro-5-fluorobenzoic acid

  • Molecular FormulaC7H3BrClFO2
  • Average mass253.453 Da
  • Monoisotopic mass251.898895 Da
  • ChemSpider ID2017901

More details:

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

177480-81-8 [RN]
4-Brom-2-chlor-5-fluorbenzoesäure [German] [ACD/IUPAC Name]
4-Bromo-2-chloro-5-fluorobenzoic acid [ACD/IUPAC Name]
Acide 4-bromo-2-chloro-5-fluorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-2-chloro-5-fluoro- [ACD/Index Name]
(R)-2-Amino-1,1,1-trifluoropropanehydrochloride
[177480-81-8] [RN]
177469-12-4 [RN]
2-氯-4-溴-5-氟苯甲酸 [Chinese]
4-bromo-2-chloro-5-fluoro-benzoic Acid
More...

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

CCRIS 4693 [DBID]
MFCD00236589 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 314.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 144.0±27.9 °C
Index of Refraction: 1.597
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.17
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.18
Polar Surface Area: 37 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 53.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000166  (Modified Grain method)
    Subcooled liquid VP: 0.00099 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):  36.72
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  420.29 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 :   3.74E-008  atm-m3/mole
   Group Method:   4.55E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -5.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2990
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9774  (months      )
   Biowin4 (Primary Survey Model) :   3.1844  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5418
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5085
 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):  0.132 Pa (0.00099 mm Hg)
  Log Koa (Koawin est  ): 9.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  0.000299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00082 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.0234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6279 E-12 cm3/molecule-sec
      Half-Life =    17.034 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00132 (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: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.049E+004  hours   (853.7 days)
    Half-Life from Model Lake : 2.236E+005  hours   (9318 days)

 Removal In Wastewater Treatment:
    Total removal:               8.77  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.192           409          1000       
   Water     10.3            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.498           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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