ChemSpider 2D Image | [6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexene-1,1-diyl]dimethanol | C15H26O2

[6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexene-1,1-diyl]dimethanol

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID3021341

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

[6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1,1-diyl]dimethanol [German] [ACD/IUPAC Name]
[6-Methyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexene-1,1-diyl]dimethanol [ACD/IUPAC Name]
[6-Méthyl-4-(4-méthyl-3-pentén-1-yl)-3-cyclohexène-1,1-diyl]diméthanol [French] [ACD/IUPAC Name]
[6-Methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1,1-diyl]dimethanol
3-Cyclohexene-1,1-dimethanol, 6-methyl-4-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
(6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-ene-1,1-diyl)dimethanol
[1-(HYDROXYMETHYL)-6-METHYL-4-(4-METHYLPENT-3-EN-1-YL)CYCLOHEX-3-EN-1-YL]METHANOL
[1-(hydroxymethyl)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol
[1-Hydroxymethyl-6-methyl-4-(4-methyl-pent-3-enyl)-cyclohex-3-enyl]-methanol
351188-51-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_010634 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 338.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.4±6.0 kJ/mol
Flash Point: 149.5±19.2 °C
Index of Refraction: 1.488
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 349.75
ACD/KOC (pH 5.5): 2303.69
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 349.75
ACD/KOC (pH 7.4): 2303.69
Polar Surface Area: 40 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 250.3±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  3.428
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  309.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-006  atm-m3/mole
   Group Method:   6.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -3.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7676
   Biowin2 (Non-Linear Model)     :   0.5340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6560
   Biowin6 (MITI Non-Linear Model):   0.5568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2850
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 8.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  9.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.00718 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.0913 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.675 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.14
      Log Koc:  1.858 

 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 = 2.819 (BCF = 659.1)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      367.5  hours   (15.31 days)
    Half-Life from Model Lake :       4139  hours   (172.5 days)

 Removal In Wastewater Treatment:
    Total removal:              59.69  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.09  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0246          0.259        1000       
   Water     21.6            360          1000       
   Soil      68.7            720          1000       
   Sediment  9.65            3.24e+003    0          
     Persistence Time: 506 hr




                    

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