ChemSpider 2D Image | 3-Isopropenyl-1,2-dimethylcyclopentanol | C10H18O

3-Isopropenyl-1,2-dimethylcyclopentanol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID18886

More details:






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

1,2-Dimethyl-3-(1-methylethenyl)cyclopentanol
1,2-Dimethyl-3-(prop-1-en-2-yl)cyclopentanol
276-639-6 [EINECS]
3-Isopropenyl-1,2-dimethylcyclopentanol [ACD/IUPAC Name]
3-Isopropenyl-1,2-dimethylcyclopentanol [German] [ACD/IUPAC Name]
3-Isopropényl-1,2-diméthylcyclopentanol [French] [ACD/IUPAC Name]
Cyclopentanol, 1,2-dimethyl-3-(1-methylethenyl)- [ACD/Index Name]
(-)-Plinol A
1,2-Dimethyl-3-(1-methylethenyl)cyclopentanol (1R-(1α,2α,3β))-
1,2-Dimethyl-3-(1-methylethenyl)cyclopentanol (1R-(1α,2α,3β))-
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1099 (estimated with error: 41) NIST Spectra mainlib_38852, mainlib_38851, mainlib_38849, mainlib_38850
    • Retention Index (Linear):

      1155 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 260 C; End time: 15 min; Start time: 1 min; CAS no: 4028608; Active phase: Equity-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Rocha, S.M.; Coelho, E.; Zrostlikova, J.; Delgadillo, I.; Coimbra b, M.A., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry of monoterpenoids as a powerful tool for grape origin traceability, J. Chromatogr. A, 1161, 2007, 292-299.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 205.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.3±6.0 kJ/mol
Flash Point: 84.8±16.5 °C
Index of Refraction: 1.470
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: 2.89
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.32
ACD/KOC (pH 5.5): 846.18
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.32
ACD/KOC (pH 7.4): 846.18
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 169.6±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) =  3.34
    Log Kow (Exper. database match) =  2.87
       Exper. Ref:  Li,J & Perdue,EM (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0622  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  1.35E-01 mm Hg at 24 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  832.3
       log Kow used: 2.87 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1480 mg/L (23 deg C)
        Exper. Ref:  LI,J & PERDUE,EM (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  861.66 mg/L
    Wat Sol (Exper. database match) =  1480.00
       Exper. Ref:  LI,J & PERDUE,EM (1995)

 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
   Exper Database: 1.85E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (exp database)
  Log Kaw used:  -3.121  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3988
   Biowin6 (MITI Non-Linear Model):   0.2316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0450
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 5.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  2.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  1.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7400 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.014 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): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.42
      Log Koc:  1.736 

 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 = 1.510 (BCF = 32.35)
       log Kow used: 2.87 (expkow database)

 Volatilization from Water:
    Henry LC:  1.85E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      40.57  hours   (1.691 days)
    Half-Life from Model Lake :      546.8  hours   (22.78 days)

 Removal In Wastewater Treatment:
    Total removal:               5.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.58  percent
    Total to Air:                0.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.186           3.43         1000       
   Water     19.3            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.33            8.1e+003     0          
     Persistence Time: 957 hr




                    

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