ChemSpider 2D Image | 3-Cyclohexene-1,1-diyldimethanol | C8H14O2

3-Cyclohexene-1,1-diyldimethanol

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID15684

More details:






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

3-Cyclohexen-1,1-diyldimethanol [German] [ACD/IUPAC Name]
3-Cyclohexene-1,1-dimethanol [ACD/Index Name]
3-Cyclohexene-1,1-diyldimethanol [ACD/IUPAC Name]
3-Cyclohexène-1,1-diyldiméthanol [French] [ACD/IUPAC Name]
4,4-Dihydroxymethyl-1-cyclohexene
cyclohex-3-ene-1,1-diyldimethanol
(1-Hydroxymethyl-cyclohex-3-enyl)-methanol
[1-(hydroxymethyl)cyclohex-3-en-1-yl]methanol
1,1-Bis(hydroxymethyl)-3-cyclohexene
2160-94-3 [RN]
More...

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

162159_ALDRICH [DBID]
BRN 2040659 [DBID]
NSC 112688 [DBID]
NSC112688 [DBID]
ZINC03861241 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 231.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.4±6.0 kJ/mol
Flash Point: 105.0±15.0 °C
Index of Refraction: 1.498
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 43.22
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.22
Polar Surface Area: 40 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 135.3±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000136  (Modified Grain method)
    MP  (exp database):  88-89 deg C
    Subcooled liquid VP: 0.000547 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):  6255
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7041e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-007  atm-m3/mole
   Group Method:   1.62E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.068E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -4.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8134
   Biowin2 (Non-Linear Model)     :   0.8179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9927  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8494
   Biowin6 (MITI Non-Linear Model):   0.9208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3123
 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):  0.0729 Pa (0.000547 mm Hg)
  Log Koa (Koawin est  ): 6.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-005 
       Octanol/air (Koa) model:  4.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00148 
       Mackay model           :  0.00328 
       Octanol/air (Koa) model:  3.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4324 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.876 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00238 (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 = 0.308 (BCF = 2.03)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2513  hours   (104.7 days)
    Half-Life from Model Lake : 2.751E+004  hours   (1146 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.134           1.01         1000       
   Water     40.9            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 370 hr




                    

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