ChemSpider 2D Image | 2-Bromo-1,1-dimethoxypropane | C5H11BrO2

2-Bromo-1,1-dimethoxypropane

  • Molecular FormulaC5H11BrO2
  • Average mass183.044 Da
  • Monoisotopic mass181.994232 Da
  • ChemSpider ID11463099

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

2-Brom-1,1-dimethoxypropan [German] [ACD/IUPAC Name]
2-Bromo-1,1-dimethoxypropane [ACD/IUPAC Name]
2-Bromo-1,1-diméthoxypropane [French] [ACD/IUPAC Name]
33170-72-8 [RN]
Propane, 2-bromo-1,1-dimethoxy- [ACD/Index Name]
[33170-72-8] [RN]
2-Bromo-1,1-dimethoxy-propane
2-Bromo-1,1-dimethoxypropane?
2-Cyanotetrahydrofuran
MFCD11505877 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 166.3±20.0 °C at 760 mmHg
    Vapour Pressure: 2.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.6±3.0 kJ/mol
    Flash Point: 50.0±17.3 °C
    Index of Refraction: 1.441
    Molar Refractivity: 36.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.30
    ACD/KOC (pH 5.5): 114.88
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.30
    ACD/KOC (pH 7.4): 114.88
    Polar Surface Area: 18 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 28.2±3.0 dyne/cm
    Molar Volume: 137.7±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7688
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   1.44E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0805
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8063  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1672
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1102
 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):  777 Pa (5.83 mm Hg)
  Log Koa (Koawin est  ): 4.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E-009 
       Octanol/air (Koa) model:  5.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-007 
       Mackay model           :  3.09E-007 
       Octanol/air (Koa) model:  4.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2689 E-12 cm3/molecule-sec
      Half-Life =     2.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.24E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.181
      Log Koc:  0.072 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      78.29  hours   (3.262 days)
    Half-Life from Model Lake :      967.5  hours   (40.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.96            60.1         1000       
   Water     42.8            360          1000       
   Soil      52.1            720          1000       
   Sediment  0.0855          3.24e+003    0          
     Persistence Time: 354 hr

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