ChemSpider 2D Image | TX4115000 | C3H5BrO

TX4115000

  • Molecular FormulaC3H5BrO
  • Average mass136.975 Da
  • Monoisotopic mass135.952377 Da
  • ChemSpider ID17406

More details:

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

1-Bromo-2,3-epoxypropane
2-(Brommethyl)oxiran [German] [ACD/IUPAC Name]
2-(Bromomethyl)oxirane [ACD/IUPAC Name]
2-(Bromométhyl)oxirane [French] [ACD/IUPAC Name]
221-525-3 [EINECS]
2-bromomethyloxiran
3132-64-7 [RN]
79786 [Beilstein]
Epibromohydrin
Oxirane, 2-(bromomethyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8E89677I6B [DBID]
MFCD00005130 [DBID]
UNII:8E89677I6B [DBID]
45295_FLUKA [DBID]
AI3-03546 [DBID]
BRN 0079786 [DBID]
c0624 [DBID]
CCRIS 2620 [DBID]
CHEBI:18718 [DBID]
E1012_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      706 (estimated with error: 89) NIST Spectra mainlib_125289, replib_164316, replib_228687, replib_108263

    • Retention Index (Normal Alkane):

      773 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 3132647; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      805 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3132647; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      1330 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 3132647; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 135.0±15.0 °C at 760 mmHg
Vapour Pressure: 9.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 56.1±0.0 °C
Index of Refraction: 1.504
Molar Refractivity: 23.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.34
ACD/KOC (pH 5.5): 63.89
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.34
ACD/KOC (pH 7.4): 63.89
Polar Surface Area: 13 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 78.5±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) =  0.72
    Log Kow (Exper. database match) =  0.85
       Exper. Ref:  Deneer,JW et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -40 deg C
    BP  (exp database):  135 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.62e+004
       log Kow used: 0.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-005  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (exp database)
  Log Kaw used:  -3.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2888
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9167  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4844
   Biowin6 (MITI Non-Linear Model):   0.1743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8833
 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):  1.22E+003 Pa (9.16 mm Hg)
  Log Koa (Koawin est  ): 3.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-009 
       Octanol/air (Koa) model:  2.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.87E-008 
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  1.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4786 E-12 cm3/molecule-sec
      Half-Life =    22.350 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.491
      Log Koc:  0.652 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.470E-004  L/mol-sec
  Ka Half-Life at pH 7:     491.396  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (expkow database)

 Volatilization from Water:
    Henry LC:  1.84E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.44  hours   (1.601 days)
    Half-Life from Model Lake :      517.4  hours   (21.56 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.81            536          1000       
   Water     42.1            360          1000       
   Soil      48              720          1000       
   Sediment  0.0822          3.24e+003    0          
     Persistence Time: 357 hr

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