ChemSpider 2D Image | 1-Bromo-2-methoxyethane | C3H7BrO

1-Bromo-2-methoxyethane

  • Molecular FormulaC3H7BrO
  • Average mass138.991 Da
  • Monoisotopic mass137.968018 Da
  • ChemSpider ID73058

More details:






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

1-Brom-2-methoxyethan [German] [ACD/IUPAC Name]
1-Bromo-2-methoxyethane [ACD/IUPAC Name]
1-Bromo-2-méthoxyéthane [French] [ACD/IUPAC Name]
229-339-4 [EINECS]
2-Bromoethyl methyl ether
6482-24-2 [RN]
Bromoethyl methyl ether
Ethane, 1-bromo-2-methoxy- [ACD/Index Name]
Ether, 2-bromoethyl methyl
Ether, 2-bromoethyl methyl (8CI)
More...

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

MFCD00000236 [DBID]
238155_ALDRICH [DBID]
NSC 81806 [DBID]
NSC81806 [DBID]
ZINC01627348 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar A15370
      26-37 Alfa Aesar A15370
      3 Alfa Aesar A15370
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A15370
      H226-H315-H319-H335 Alfa Aesar A15370
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15370
      Warning Alfa Aesar A15370
  • Gas Chromatography
    • Retention Index (Kovats):

      692 (estimated with error: 89) NIST Spectra mainlib_135330, replib_73444, replib_161323
      696 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 115 C; CAS no: 6482242; Active phase: Squalane; Data type: Kovats RI; Authors: Lafosse, M.; Thuaud-Chourrout, N., Etude du comportement de composes halogenes et methoxyles en CG dans le cas de quatre phases stationnaires liquides pouvant former des liaisons de type donneur-accepteur d'electrons avec les groupes fonctionnels de ces composes, Chromatographia, 8(4), 1975, 195-202.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      716.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 6482242; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 106.8±13.0 °C at 760 mmHg
Vapour Pressure: 32.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 28.3±0.0 °C
Index of Refraction: 1.434
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 101.03
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 101.03
Polar Surface Area: 9 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 97.6±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.436e+004
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-004  atm-m3/mole
   Group Method:   1.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.878E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -2.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2878
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4961
   Biowin6 (MITI Non-Linear Model):   0.2190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9103
 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):  4.85E+003 Pa (36.4 mm Hg)
  Log Koa (Koawin est  ): 3.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-010 
       Octanol/air (Koa) model:  3.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-008 
       Mackay model           :  4.95E-008 
       Octanol/air (Koa) model:  2.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6721 E-12 cm3/molecule-sec
      Half-Life =     2.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.59E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395
      Log Koc:  0.643 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      55.13  hours   (2.297 days)
    Half-Life from Model Lake :      700.3  hours   (29.18 days)

 Removal In Wastewater Treatment:
    Total removal:               2.58  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.08            38.7         1000       
   Water     43.9            360          1000       
   Soil      52              720          1000       
   Sediment  0.0863          3.24e+003    0          
     Persistence Time: 342 hr




                    

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