ChemSpider 2D Image | 2-Bromo-1-methoxypropane | C4H9BrO

2-Bromo-1-methoxypropane

  • Molecular FormulaC4H9BrO
  • Average mass153.018 Da
  • Monoisotopic mass151.983673 Da
  • ChemSpider ID457008

More details:

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

22461-48-9 [RN]
2-Brom-1-methoxypropan [German] [ACD/IUPAC Name]
2-Bromo-1-methoxypropane [ACD/IUPAC Name]
2-Bromo-1-méthoxypropane [French] [ACD/IUPAC Name]
Propane, 2-bromo-1-methoxy
Propane, 2-bromo-1-methoxy- [ACD/Index Name]
MFCD16788465

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 124.2±13.0 °C at 760 mmHg
    Vapour Pressure: 15.6±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.7±3.0 kJ/mol
    Flash Point: 41.4±26.4 °C
    Index of Refraction: 1.437
    Molar Refractivity: 30.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.52
    ACD/KOC (pH 5.5): 161.30
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.52
    ACD/KOC (pH 7.4): 161.30
    Polar Surface Area: 9 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 26.8±3.0 dyne/cm
    Molar Volume: 114.5±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5498
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-004  atm-m3/mole
   Group Method:   1.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.485E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -2.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2812
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8813  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3547
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6389
 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):  3.25E+003 Pa (24.4 mm Hg)
  Log Koa (Koawin est  ): 3.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-010 
       Octanol/air (Koa) model:  7.16E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-008 
       Mackay model           :  7.38E-008 
       Octanol/air (Koa) model:  5.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7206 E-12 cm3/molecule-sec
      Half-Life =     2.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.35E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.794
      Log Koc:  0.832 

 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 = 0.316 (BCF = 2.069)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.18  hours   (1.758 days)
    Half-Life from Model Lake :      563.9  hours   (23.49 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.84            54.4         1000       
   Water     39.7            360          1000       
   Soil      55.4            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 358 hr

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