ChemSpider 2D Image | (3R,4R)-1,5-Hexadiene-3,4-diol | C6H10O2

(3R,4R)-1,5-Hexadiene-3,4-diol

  • Molecular FormulaC6H10O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323333

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4R)-1,5-Hexadien-3,4-diol [German] [ACD/IUPAC Name]
(3R,4R)-1,5-Hexadiene-3,4-diol [ACD/IUPAC Name]
(3R,4R)-1,5-Hexadiène-3,4-diol [French] [ACD/IUPAC Name]
(3R,4R)-hexa-1,5-diene-3,4-diol
1,5-Hexadiene-3,4-diol, (3R,4R)- [ACD/Index Name]
112571-38-7 [RN]
(1R,2R)-Hexa-1,5-diene-3,4-diol
(3R,4R)-3,4-Di-O-benzyl-1,5-hexadiene-3,4-diol
1,5-Hexadiene-3,4-diol [ACD/Index Name] [ACD/IUPAC Name]
1069-23-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00389838 [DBID]
ZINC00389839 [DBID]
ZINC00389841 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.068  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  14-16 deg C
    BP  (exp database):  125 @ 45 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.344e+004
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8231e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -5.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0107
   Biowin2 (Non-Linear Model)     :   0.9740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2669  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6306
   Biowin6 (MITI Non-Linear Model):   0.7703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3288
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.08 Pa (0.0606 mm Hg)
  Log Koa (Koawin est  ): 5.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-007 
       Octanol/air (Koa) model:  5.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-005 
       Mackay model           :  2.97E-005 
       Octanol/air (Koa) model:  4.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5834 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.845 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 2.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2781  hours   (115.9 days)
    Half-Life from Model Lake : 3.043E+004  hours   (1268 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.545           2.79         1000       
   Water     42.7            208          1000       
   Soil      56.7            416          1000       
   Sediment  0.0753          1.87e+003    0          
     Persistence Time: 238 hr

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