ChemSpider 2D Image | (4S)-4-[(1E)-3-Bromo-1-propen-1-yl]-2,2-dimethyl-1,3-dioxolane | C8H13BrO2

(4S)-4-[(1E)-3-Bromo-1-propen-1-yl]-2,2-dimethyl-1,3-dioxolane

  • Molecular FormulaC8H13BrO2
  • Average mass221.092 Da
  • Monoisotopic mass220.009888 Da
  • ChemSpider ID17207166

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-[(1E)-3-Brom-1-propen-1-yl]-2,2-dimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]
(4S)-4-[(1E)-3-Bromo-1-propen-1-yl]-2,2-dimethyl-1,3-dioxolane [ACD/IUPAC Name]
(4S)-4-[(1E)-3-Bromo-1-propén-1-yl]-2,2-diméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
1,3-Dioxolane, 4-[(1E)-3-bromo-1-propen-1-yl]-2,2-dimethyl-, (4S)- [ACD/Index Name]
198402-59-4 [RN]
(S)-4,5-Isopropylidene-2-pentenylbromide
2089519-45-7 [RN]
MFCD07367293

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

Density: 1.4±0.1 g/cm3
Boiling Point: 250.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 103.5±15.8 °C
Index of Refraction: 1.542
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.69
ACD/KOC (pH 5.5): 249.73
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.69
ACD/KOC (pH 7.4): 249.73
Polar Surface Area: 18 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 158.3±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0681  (Modified Grain method)
    Subcooled liquid VP: 0.0834 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  138.8
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1020.5 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 :   9.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -3.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2825
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3165
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  11.1 Pa (0.0834 mm Hg)
  Log Koa (Koawin est  ): 6.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-007 
       Octanol/air (Koa) model:  4.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.74E-006 
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  3.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8782 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.6542 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.218 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.016 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.511875 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.239 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.119 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (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 = 1.454 (BCF = 28.41)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      94.93  hours   (3.955 days)
    Half-Life from Model Lake :       1160  hours   (48.34 days)

 Removal In Wastewater Treatment:
    Total removal:               4.80  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.18  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.208           4.1          1000       
   Water     20.2            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 964 hr

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