ChemSpider 2D Image | 2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane | C9H8BrFO2

2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane

  • Molecular FormulaC9H8BrFO2
  • Average mass247.061 Da
  • Monoisotopic mass245.969162 Da
  • ChemSpider ID9152966

More details:

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

1,3-Dioxolane, 2-(3-bromo-4-fluorophenyl)- [ACD/Index Name]
2-(3-Brom-4-fluorphenyl)-1,3-dioxolan [German] [ACD/IUPAC Name]
2-(3-Bromo-4-fluorophenyl)-1,3-dioxolane [ACD/IUPAC Name]
2-(3-Bromo-4-fluorophényl)-1,3-dioxolane [French] [ACD/IUPAC Name]
77771-04-1 [RN]
[77771-04-1] [RN]
1-(4,6-dimethylpyrimidin-2-yl)-3-phenylguanidine
1,3-Dioxolane,2-(3-bromo-4-fluorophenyl)-
13078-80-3 [RN]
2-(2-Chlorophenyl)ethylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 278.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±3.0 kJ/mol
    Flash Point: 145.3±11.6 °C
    Index of Refraction: 1.546
    Molar Refractivity: 49.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.78
    ACD/KOC (pH 5.5): 586.96
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.78
    ACD/KOC (pH 7.4): 586.96
    Polar Surface Area: 18 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 155.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00442  (Modified Grain method)
    Subcooled liquid VP: 0.00948 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):  211.7
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1602.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.787E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -4.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9851
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0929  (months      )
   Biowin4 (Primary Survey Model) :   3.3318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2186
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1716
 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):  1.26 Pa (0.00948 mm Hg)
  Log Koa (Koawin est  ): 6.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  1.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.57E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  0.000151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4972 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.87
      Log Koc:  1.429 

 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 = 1.161 (BCF = 14.5)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1101  hours   (45.88 days)
    Half-Life from Model Lake : 1.214E+004  hours   (506 days)

 Removal In Wastewater Treatment:
    Total removal:               2.93  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.508           17.7         1000       
   Water     21.7            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.161           1.3e+004     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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