ChemSpider 2D Image | 2-Bromo-3,3-diethoxy-propene | C7H13BrO2

2-Bromo-3,3-diethoxy-propene

  • Molecular FormulaC7H13BrO2
  • Average mass209.081 Da
  • Monoisotopic mass208.009888 Da
  • ChemSpider ID9980599

More details:






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

17592-40-4 [RN]
1-Propene, 2-bromo-3,3-diethoxy- [ACD/Index Name]
2-Brom-3,3-diethoxy-1-propen [German] [ACD/IUPAC Name]
2-Bromo-3,3-diethoxy-1-propene [ACD/IUPAC Name]
2-Bromo-3,3-diéthoxy-1-propène [French] [ACD/IUPAC Name]
2-Bromo-3,3-diethoxy-propene
2-Bromopropenal diethyl acetal
MFCD00968302 [MDL number]
2-Bromo-3,3-diethoxyprop-1-ene
2-bromo-3,3-diethoxypropene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

679593_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 194.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 60.6±20.1 °C
Index of Refraction: 1.460
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.02
ACD/KOC (pH 5.5): 772.65
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.02
ACD/KOC (pH 7.4): 772.65
Polar Surface Area: 18 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 165.3±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.716  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  844.1
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7326.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.334E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -3.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0929
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2512
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2606
 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):  87.5 Pa (0.656 mm Hg)
  Log Koa (Koawin est  ): 4.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-008 
       Octanol/air (Koa) model:  2.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-006 
       Mackay model           :  2.74E-006 
       Octanol/air (Koa) model:  1.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8112 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.912 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.804 (BCF = 6.364)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.81  hours   (1.575 days)
    Half-Life from Model Lake :      533.7  hours   (22.24 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.618           7.48         1000       
   Water     31.8            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 687 hr




                    

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