ChemSpider 2D Image | (5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-ol | C10H16O

(5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-ol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID2006207
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-ol [ACD/IUPAC Name]
(5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-ol [German] [ACD/IUPAC Name]
(5R)-5-Isopropényl-2-méthyl-2-cyclohexén-1-ol [French] [ACD/IUPAC Name]
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, (5R)- [ACD/Index Name]
99-48-9 [RN]
(-)-Carveol
202-757-4 [EINECS]
2-Cyclohexen-1-ol,2-methyl-5-(1-methylethenyl)-, (1R,5R)-
Carveol [Wiki]
p-Mentha-6,8-dien-2-ol

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

192384_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 231.5±40.0 °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: 98.3±0.0 °C
Index of Refraction: 1.498
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.86
ACD/KOC (pH 5.5): 884.77
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.86
ACD/KOC (pH 7.4): 884.77
Polar Surface Area: 20 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 160.3±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) =  3.29
    Log Kow (Exper. database match) =  3.12
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0132  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  228 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  519.7
       log Kow used: 3.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1256.1 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 :   1.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.088E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (exp database)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5041
   Biowin6 (MITI Non-Linear Model):   0.3713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4280
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 6.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  5.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  4.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.5606 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.19
      Log Koc:  1.821 

 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 = 1.702 (BCF = 50.4)
       log Kow used: 3.12 (expkow database)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      53.23  hours   (2.218 days)
    Half-Life from Model Lake :      684.2  hours   (28.51 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.69  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0507          0.454        1000       
   Water     24.6            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.516           3.24e+003    0          
     Persistence Time: 450 hr




                    

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