1-Bromo-2-methoxyethane C3H7BrO structure

C3H7BrO structure
Molecular Formula C3H7BrO
Average mass 138.991 Da
Density 1.4±0.1 g/cm3
Boiling Point 106.8±13.0 °C at 760 mmHg
Flash Point 28.3±0.0 °C
Molar Refractivity 25.4±0.3 cm3
Polarizability 10.1±0.5 10-24cm3
Surface Tension 27.4±3.0 dyne/cm
Molar Volume 97.6±3.0 cm3
  • 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
      Flammable/Toxic/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold SynQuest 2107-9-X1, 64429
      H226-H315-H319-H335 Alfa Aesar A15370
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15370
      R10,R18,R25,R36/37/38 SynQuest 2107-9-X1, 64429
      REFRIGERATE, LACHRYMATOR, FLAMMABLE Matrix Scientific 004042
      S13,S16,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 2107-9-X1, 64429
      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

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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