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Search term: 76283-09-5 (Found by approved synonym)
ChemSpider 2D Image | alpha,4-Dibromo-2-fluorotoluene | C7H5Br2F

α,4-Dibromo-2-fluorotoluene

  • Molecular FormulaC7H5Br2F
  • Average mass267.921 Da
  • Monoisotopic mass265.874176 Da
  • ChemSpider ID2015437

More details:

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

278-412-7 [EINECS]
4-Brom-1-(brommethyl)-2-fluorbenzol [German] [ACD/IUPAC Name]
4-Bromo-1-(bromomethyl)-2-fluorobenzene [ACD/IUPAC Name]
4-Bromo-1-(bromométhyl)-2-fluorobenzène [French] [ACD/IUPAC Name]
76283-09-5 [RN]
Benzene, 4-bromo-1-(bromomethyl)-2-fluoro- [ACD/Index Name]
FR CE F1E [WLN]
α,4-Dibromo-2-fluorotoluene
[76283-09-5] [RN]
10394-38-4 [RN]
More...

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

0Z26XYC1JY [DBID]
BIIB041 [DBID]
MFCD00055467 [DBID]
477559_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:0Z26XYC1JY [DBID]
UNII-0Z26XYC1JY [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: 254.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 107.5±23.2 °C
Index of Refraction: 1.583
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 426.66
ACD/KOC (pH 5.5): 2655.93
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 426.66
ACD/KOC (pH 7.4): 2655.93
Polar Surface Area: 0 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 139.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0256  (Modified Grain method)
    Subcooled liquid VP: 0.0409 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):  7.578
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -1.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3465
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0931  (months      )
   Biowin4 (Primary Survey Model) :   3.3565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1649
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9015
 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):  5.45 Pa (0.0409 mm Hg)
  Log Koa (Koawin est  ): 5.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-007 
       Octanol/air (Koa) model:  1.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-005 
       Mackay model           :  4.4E-005 
       Octanol/air (Koa) model:  1.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2597 E-12 cm3/molecule-sec
      Half-Life =     8.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1387
      Log Koc:  3.142 

 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 = 2.360 (BCF = 229.2)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000319 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.674  hours
    Half-Life from Model Lake :      188.2  hours   (7.843 days)

 Removal In Wastewater Treatment:
    Total removal:              36.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    27.01  percent
    Total to Air:                9.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.56            204          1000       
   Water     7.99            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  2.23            1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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