ChemSpider 2D Image | (Z)-p-Mentha-2,8-dien-1-ol | C10H16O

(Z)-p-Mentha-2,8-dien-1-ol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID4477672

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,4S)-1-Methyl-4-(prop-1-en-2-yl)cyclohex-2-enol
(1R,4S)-4-Isopropenyl-1-methyl-2-cyclohexen-1-ol [German] [ACD/IUPAC Name]
(1R,4S)-4-Isopropenyl-1-methyl-2-cyclohexen-1-ol [ACD/IUPAC Name]
(1R,4S)-4-Isopropényl-1-méthyl-2-cyclohexén-1-ol [French] [ACD/IUPAC Name]
(Z)-p-Mentha-2,8-dien-1-ol
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, (1R,4S)- [ACD/Index Name]
3886-78-0 [RN]
82769-01-5 [RN]
(-)-(1R,4S)-p-Mentha-2,8-dien-1-ol
(-)-menthadienol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:YI67O93A9C [DBID]
YI67O93A9C [DBID]
UNII-YI67O93A9C [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: 216.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 52.7±6.0 kJ/mol
    Flash Point: 87.0±19.6 °C
    Index of Refraction: 1.495
    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: 2.70
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.63
    ACD/KOC (pH 5.5): 364.64
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.63
    ACD/KOC (pH 7.4): 364.64
    Polar Surface Area: 20 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 160.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0338  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  448.1
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1122.6 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 :   1.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -3.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4911
   Biowin2 (Non-Linear Model)     :   0.2939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4043
   Biowin6 (MITI Non-Linear Model):   0.2741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1520
 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):  4.09 Pa (0.0307 mm Hg)
  Log Koa (Koawin est  ): 6.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-007 
       Octanol/air (Koa) model:  8.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.65E-005 
       Mackay model           :  5.86E-005 
       Octanol/air (Koa) model:  6.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7576 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 4.26E-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 = 1.760 (BCF = 57.6)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.48  hours   (2.603 days)
    Half-Life from Model Lake :      785.1  hours   (32.71 days)

 Removal In Wastewater Treatment:
    Total removal:               8.39  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.63  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0924          1.85         1000       
   Water     18.2            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.651           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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