ChemSpider 2D Image | 2-(bromomethyl)-5-fluoro-2,3-dihydrobenzofuran | C9H8BrFO

2-(bromomethyl)-5-fluoro-2,3-dihydrobenzofuran

  • Molecular FormulaC9H8BrFO
  • Average mass231.062 Da
  • Monoisotopic mass229.974243 Da
  • ChemSpider ID88787

More details:

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

2-(Brommethyl)-5-fluor-2,3-dihydro-1-benzofuran [German] [ACD/IUPAC Name]
2-(Bromomethyl)-5-fluoro-2,3-dihydro-1-benzofuran [ACD/IUPAC Name]
2-(Bromométhyl)-5-fluoro-2,3-dihydro-1-benzofurane [French] [ACD/IUPAC Name]
2-(bromomethyl)-5-fluoro-2,3-dihydrobenzofuran
253-565-2 [EINECS]
37603-11-5 [RN]
Benzofuran, 2-(bromomethyl)-5-fluoro-2,3-dihydro- [ACD/Index Name]
2-(bromomethyl)-5-fluoro-2,3-dihydrobenzo[b]furan
3967-57-5 [RN]
MFCD00023004

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

NSC103155 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 281.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 145.9±9.6 °C
Index of Refraction: 1.560
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.02
ACD/KOC (pH 5.5): 851.15
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.02
ACD/KOC (pH 7.4): 851.15
Polar Surface Area: 9 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 148.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0106  (Modified Grain method)
    Subcooled liquid VP: 0.02 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):  32.65
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-005  atm-m3/mole
   Group Method:   7.05E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.871E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -2.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0320
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1776  (months      )
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3649
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0305
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 6.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  6.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  5.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1852 E-12 cm3/molecule-sec
      Half-Life =     0.754 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1148
      Log Koc:  3.060 

 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 = 1.972 (BCF = 93.78)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.18  hours
    Half-Life from Model Lake :      282.1  hours   (11.75 days)

 Removal In Wastewater Treatment:
    Total removal:              15.33  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.98  percent
    Total to Air:                3.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.617           18.1         1000       
   Water     11.5            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.921           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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