ChemSpider 2D Image | 5729399 | C10H18O

5729399

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID81013
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(+)-Dihydrocarveol
(1s,2s,5s)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol
(1S,2S,5S)-5-Isopropenyl-2-methylcyclohexanol [ACD/IUPAC Name]
(1S,2S,5S)-5-Isopropenyl-2-methylcyclohexanol [German] [ACD/IUPAC Name]
(1S,2S,5S)-5-Isopropényl-2-méthylcyclohexanol [French] [ACD/IUPAC Name]
22567-21-1 [RN]
253-755-5 [EINECS]
38049-26-2 [RN]
5729399
Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, (1S,2S,5S)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:50235 [DBID]
R6OW1F785H [DBID]
UNII:ZR76810L52 [DBID]
ZR76810L52 [DBID]
37277_FLUKA [DBID]
C11413 [DBID]
UNII:R6OW1F785H [DBID]
UNII-R6OW1F785H [DBID]
UNII-ZR76810L52 [DBID]
  • Miscellaneous
    • Chemical Class:

      A dihydrocarveol with (1<stereo>S</stereo>,2<stereo>S</stereo>,4<stereo>S</stereo>)-stereochemistry. ChEBI CHEBI:50235

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

Density: 0.9±0.1 g/cm3
Boiling Point: 225.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.7±6.0 kJ/mol
Flash Point: 91.7±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.99
ACD/KOC (pH 5.5): 885.65
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.99
ACD/KOC (pH 7.4): 885.65
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 169.0±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) =  3.37
    Log Kow (Exper. database match) =  3.21
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0159  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  225 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  426.5
       log Kow used: 3.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  943.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.566E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (exp database)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8328
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5241
   Biowin6 (MITI Non-Linear Model):   0.3761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4210
 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):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 6.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  7.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  5.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2251 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.777 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 8.89E-005 (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 = 1.772 (BCF = 59.12)
       log Kow used: 3.21 (expkow database)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.53  hours   (2.314 days)
    Half-Life from Model Lake :      709.9  hours   (29.58 days)

 Removal In Wastewater Treatment:
    Total removal:               8.59  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.76  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.327           3.08         1000       
   Water     24.4            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.609           3.24e+003    0          
     Persistence Time: 454 hr




                    

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