ChemSpider 2D Image | (1S,2S)-3,5-Cyclohexadiene-1,2-diol | C6H8O2

(1S,2S)-3,5-Cyclohexadiene-1,2-diol

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID134228

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2S)-3,5-Cyclohexadien-1,2-diol [German] [ACD/IUPAC Name]
(1S,2S)-3,5-Cyclohexadiene-1,2-diol [ACD/IUPAC Name]
(1S,2S)-3,5-Cyclohexadiène-1,2-diol [French] [ACD/IUPAC Name]
(1S,2S)-Cyclohexa-3,5-diene-1,2-diol
3,5-Cyclohexadiene-1,2-diol, (1S,2S)- [ACD/Index Name]
3,5-Cyclohexadiene-1,2-diol, trans-(±)-
trans-(±)-3,5-Cyclohexadiene-1,2-diol
(+)-(1S,2S)-1,2-Dihydroxy-1,2-dihydrobenzene
(+)-1-α,2-β-Dihydroxy-1,2-dihydrobenzene
(+)-1α,2β-DIHYDROXY-1,2-DIHYDROBENZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2324500; 4658202 [DBID]
CCRIS 5409 [DBID]
CHEBI:12855 [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: 226.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.8±6.0 kJ/mol
Flash Point: 109.5±18.6 °C
Index of Refraction: 1.607
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.74
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.74
Polar Surface Area: 40 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 87.0±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00766  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.226e+004
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.682e+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 :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0116
   Biowin2 (Non-Linear Model)     :   0.9747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2713  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9449  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7505
   Biowin6 (MITI Non-Linear Model):   0.7599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8864
 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):  0.948 Pa (0.00711 mm Hg)
  Log Koa (Koawin est  ): 5.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  6.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  5.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9834 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000184 (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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5488  hours   (228.6 days)
    Half-Life from Model Lake : 5.995E+004  hours   (2498 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.118           0.561        1000       
   Water     43.5            208          1000       
   Soil      56.3            416          1000       
   Sediment  0.076           1.87e+003    0          
     Persistence Time: 233 hr

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