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Search term: 672-75-3 (Found by approved synonym)
ChemSpider 2D Image | 3-Bromo-4-fluorobenzoyl chloride | C7H3BrClFO

3-Bromo-4-fluorobenzoyl chloride

  • Molecular FormulaC7H3BrClFO
  • Average mass237.454 Da
  • Monoisotopic mass235.903976 Da
  • ChemSpider ID62801

More details:

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

211-596-9 [EINECS]
2613646 [Beilstein]
3-Brom-4-fluorbenzoylchlorid [German] [ACD/IUPAC Name]
3-Bromo-4-fluorobenzoyl chloride [ACD/IUPAC Name]
672-75-3 [RN]
Benzoyl chloride, 3-bromo-4-fluoro- [ACD/Index Name]
Chlorure de 3-bromo-4-fluorobenzoyle [French] [ACD/IUPAC Name]
GVR CF DE [WLN]
(R)-6-amino-9-(1-(but-2-ynoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7,9-dihydro-8H-purin-8-one hydrochloride;ONO-4059
3-Bromo-4-Fluorobenzoyl Chloride (en)
More...

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

ZINC01845844 [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: 241.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.9±3.0 kJ/mol
    Flash Point: 100.1±23.2 °C
    Index of Refraction: 1.562
    Molar Refractivity: 44.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 155.44
    ACD/KOC (pH 5.5): 1289.24
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 155.44
    ACD/KOC (pH 7.4): 1289.24
    Polar Surface Area: 17 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 136.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0204  (Modified Grain method)
    Subcooled liquid VP: 0.0338 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):  192.7
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1937.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.308E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -2.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2858
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1315  (months      )
   Biowin4 (Primary Survey Model) :   3.3651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2145
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  4.51 Pa (0.0338 mm Hg)
  Log Koa (Koawin est  ): 5.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-007 
       Octanol/air (Koa) model:  3.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-005 
       Mackay model           :  5.33E-005 
       Octanol/air (Koa) model:  2.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6381 E-12 cm3/molecule-sec
      Half-Life =    16.761 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.1
      Log Koc:  2.140 

 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 = 1.246 (BCF = 17.61)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.31  hours
    Half-Life from Model Lake :      307.2  hours   (12.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.01  percent
    Total to Air:                3.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.76            402          1000       
   Water     18.6            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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