ChemSpider 2D Image | 5-(2-bromoethyl)-2,3-dihydrobenzofuran | C10H11BrO

5-(2-bromoethyl)-2,3-dihydrobenzofuran

  • Molecular FormulaC10H11BrO
  • Average mass227.098 Da
  • Monoisotopic mass225.999313 Da
  • ChemSpider ID13801612

More details:

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

127264-14-6 [RN]
5-(2-Bromethyl)-2,3-dihydro-1-benzofuran [German] [ACD/IUPAC Name]
5-(2-Bromoethyl)-2,3-dihydro-1-benzofuran [ACD/IUPAC Name]
5-(2-Bromoéthyl)-2,3-dihydro-1-benzofurane [French] [ACD/IUPAC Name]
5-(2-bromoethyl)-2,3-dihydrobenzofuran
5-(2-Bromo-ethyl)-2,3-dihydro-benzofuran
Benzofuran, 5-(2-bromoethyl)-2,3-dihydro- [ACD/Index Name]
[127264-14-6] [RN]
1189652-25-2 [RN]
13647-35-3 [RN]
More...

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

CCRIS 4693 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 287.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 113.8±19.9 °C
Index of Refraction: 1.593
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.80
ACD/KOC (pH 5.5): 1176.58
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.80
ACD/KOC (pH 7.4): 1176.58
Polar Surface Area: 9 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 155.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00205  (Modified Grain method)
    Subcooled liquid VP: 0.00542 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):  15.01
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-005  atm-m3/mole
   Group Method:   1.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.081E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -2.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8345
   Biowin2 (Non-Linear Model)     :   0.2215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3109
   Biowin6 (MITI Non-Linear Model):   0.0768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7493
 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):  0.723 Pa (0.00542 mm Hg)
  Log Koa (Koawin est  ): 6.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E-006 
       Octanol/air (Koa) model:  1.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00015 
       Mackay model           :  0.000332 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2468 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1308
      Log Koc:  3.117 

 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 = 2.296 (BCF = 197.6)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      51.39  hours   (2.141 days)
    Half-Life from Model Lake :      686.9  hours   (28.62 days)

 Removal In Wastewater Treatment:
    Total removal:              25.93  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.92  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.293           6.54         1000       
   Water     16.2            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  2.96            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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