ChemSpider 2D Image | cis-?-terpineol | C10H18O

cis-?-terpineol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID10186979
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

7299-40-3 [RN]
cis-?-terpineol
Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, trans- [ACD/Index Name]
trans-4-Isopropenyl-1-methylcyclohexanol [ACD/IUPAC Name]
trans-4-Isopropenyl-1-methylcyclohexanol [German] [ACD/IUPAC Name]
trans-4-Isopropényl-1-méthylcyclohexanol [French] [ACD/IUPAC Name]
()-α-Terpineol
(+)-p-menth-1-en-8-ol
(1R)-α,α,4-trimethyl-3-cyclohexene-1-methanol
(1r,4r)-1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol
More...

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

S00R85C5ER [DBID]
83073_FLUKA [DBID]
C09902 [DBID]
CHEBI:300 [DBID]
UNII:S00R85C5ER [DBID]
UNII-S00R85C5ER [DBID]
ZINC00967799 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 214.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.4±6.0 kJ/mol
Flash Point: 87.5±16.5 °C
Index of Refraction: 1.476
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: 3.02
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.66
ACD/KOC (pH 5.5): 820.38
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.66
ACD/KOC (pH 7.4): 820.38
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 167.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0312  (Modified Grain method)
    MP  (exp database):  32.5 deg C
    BP  (exp database):  210 deg C
    Subcooled liquid VP: 0.0364 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):  287.6
       log Kow used: 3.41 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2200 mg/L (15 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1328.8 mg/L
    Wat Sol (Exper. database match) =  2200.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 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]:  2.202E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.671
      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)    :   0.4254
   Biowin6 (MITI Non-Linear Model):   0.3507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2449
 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):  4.85 Pa (0.0364 mm Hg)
  Log Koa (Koawin est  ): 6.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-007 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-005 
       Mackay model           :  4.94E-005 
       Octanol/air (Koa) model:  9.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6850 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.925 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): 3.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.75
      Log Koc:  1.769 

 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 = 1.926 (BCF = 84.34)
       log Kow used: 3.41 (estimated)

 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:              11.77  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.93  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           3.3          1000       
   Water     17.5            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  1.02            8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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