ChemSpider 2D Image | 2-benzyloxy-1-bromoethane | C9H11BrO

2-benzyloxy-1-bromoethane

  • Molecular FormulaC9H11BrO
  • Average mass215.087 Da
  • Monoisotopic mass213.999313 Da
  • ChemSpider ID66467

More details:

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

((2-Bromoethoxy)methyl)benzene
[(2-Bromethoxy)methyl]benzol [German] [ACD/IUPAC Name]
[(2-Bromoethoxy)methyl]benzene [ACD/IUPAC Name]
[(2-Bromoéthoxy)méthyl]benzène [French] [ACD/IUPAC Name]
1462-37-9 [RN]
2-benzyloxy-1-bromoethane
Benzene, ((2-bromoethoxy)methyl)-
Benzene, [(2-bromoethoxy)methyl]- [ACD/Index Name]
Benzyl 2-Bromoethyl Ether
Ether, benzyl 2-bromoethyl
More...

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

MFCD01321307 [DBID]
474819_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02004005 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 258.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 111.7±27.0 °C
Index of Refraction: 1.543
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.91
ACD/KOC (pH 5.5): 1127.61
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.91
ACD/KOC (pH 7.4): 1127.61
Polar Surface Area: 9 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 158.3±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.021  (Modified Grain method)
    Subcooled liquid VP: 0.0233 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):  215.9
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-005  atm-m3/mole
   Group Method:   1.65E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.753E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3797
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7661  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2547
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7236
 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):  3.11 Pa (0.0233 mm Hg)
  Log Koa (Koawin est  ): 5.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-007 
       Octanol/air (Koa) model:  2.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-005 
       Mackay model           :  7.72E-005 
       Octanol/air (Koa) model:  1.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3152 E-12 cm3/molecule-sec
      Half-Life =     1.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.8
      Log Koc:  2.247 

 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 = 1.309 (BCF = 20.38)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5206  hours   (216.9 days)
    Half-Life from Model Lake : 5.691E+004  hours   (2371 days)

 Removal In Wastewater Treatment:
    Total removal:               3.46  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            27.6         1000       
   Water     23              360          1000       
   Soil      75.6            720          1000       
   Sediment  0.192           3.24e+003    0          
     Persistence Time: 549 hr

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