ChemSpider 2D Image | (1R,6S)-1,4:3,6-Dianhydro-1-[(1R,3E)-1-bromo-3-hexen-1-yl]-6-[(1S)-3-bromopropadienyl]-2,5-dideoxy-D-threo-hexitol | C15H20Br2O2

(1R,6S)-1,4:3,6-Dianhydro-1-[(1R,3E)-1-bromo-3-hexen-1-yl]-6-[(1S)-3-bromopropadienyl]-2,5-dideoxy-D-threo-hexitol

  • Molecular FormulaC15H20Br2O2
  • Average mass392.126 Da
  • Monoisotopic mass389.983002 Da
  • ChemSpider ID9168030

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,6S)-1,4:3,6-Dianhydro-1-[(1R,3E)-1-brom-3-hexen-1-yl]-6-[(1S)-3-brompropadienyl]-2,5-didesoxy-D-threo-hexitol [German] [ACD/IUPAC Name]
(1R,6S)-1,4:3,6-Dianhydro-1-[(1R,3E)-1-bromo-3-hexen-1-yl]-6-[(1S)-3-bromopropadienyl]-2,5-dideoxy-D-threo-hexitol [ACD/IUPAC Name]
(1R,6S)-1,4:3,6-Dianhydro-1-[(1R,3E)-1-bromo-3-hexén-1-yl]-6-[(1S)-3-bromopropadiényl]-2,5-didésoxy-D-thréo-hexitol [French] [ACD/IUPAC Name]
D-threo-Hexitol, 1,4:3,6-dianhydro-1-C-[(1R,3E)-1-bromo-3-hexen-1-yl]-6-C-[(1S)-3-bromo-1,2-propadienyl]-2,5-dideoxy-, (1R,6S)- [ACD/Index Name]
kumausallene

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

Density: 1.5±0.1 g/cm3
Boiling Point: 435.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 180.8±24.4 °C
Index of Refraction: 1.588
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1293.43
ACD/KOC (pH 5.5): 5874.67
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1293.43
ACD/KOC (pH 7.4): 5874.67
Polar Surface Area: 18 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 261.2±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-006  (Modified Grain method)
    Subcooled liquid VP: 5.26E-005 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):  0.5946
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.599 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 :   8.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.478E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -5.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1178
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0955
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1523
 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):  0.00701 Pa (5.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  0.0018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5179 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 105.1179 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.316 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.221 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.013650 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.013651 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.113 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.374 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  552.6
      Log Koc:  2.742 

 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 = 2.691 (BCF = 490.5)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.382E+004  hours   (575.9 days)
    Half-Life from Model Lake : 1.509E+005  hours   (6289 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0442          1.17         1000       
   Water     15.3            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  9.16            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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