ChemSpider 2D Image | (-)-Perillyl alcohol | C10H16O

(-)-Perillyl alcohol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID327861

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-Perillyl alcohol
(S)-(-)-(4-Isopropenyl-1-cyclohexenyl)methanol
(S)-(-)-Perillyl alcohol
(S)-4-Isopropenyl-1-cyclohexenylmethanol
(S)-Perillyl alcohol
(S)-Perillyl alcohol; Perycorolle
(S)-p-Mentha-1,8-dien-7-ol
[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol
[(4S)-4-Isopropenyl-1-cyclohexen-1-yl]methanol [German] [ACD/IUPAC Name]
[(4S)-4-Isopropenyl-1-cyclohexen-1-yl]methanol [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2501605 [DBID]
2664 [DBID]
3UL4QIY642 [DBID]
18457-55-1; 536-59-4 [DBID]
218391_ALDRICH [DBID]
77311_FLUKA [DBID]
bmse000559 [DBID]
C02452 [DBID]
CHEBI:10782 [DBID]
NCI60_013758 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 241.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.6±6.0 kJ/mol
Flash Point: 99.6±17.8 °C
Index of Refraction: 1.491
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 137.05
ACD/KOC (pH 5.5): 1178.12
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 137.05
ACD/KOC (pH 7.4): 1178.12
Polar Surface Area: 20 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 161.8±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) =  3.36
    Log Kow (Exper. database match) =  3.17
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00478  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  244 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  471
       log Kow used: 3.17 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1205 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]:  2.033E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (exp database)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.415
      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)    :   0.5604
   Biowin6 (MITI Non-Linear Model):   0.5620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3741
 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):  0.611 Pa (0.00458 mm Hg)
  Log Koa (Koawin est  ): 6.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E-006 
       Octanol/air (Koa) model:  6.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000177 
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  5.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.4907 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 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): 0.000285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.35
      Log Koc:  1.888 

 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 = 1.741 (BCF = 55.07)
       log Kow used: 3.17 (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:               8.12  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.26  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0509          0.458        1000       
   Water     24.5            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.566           3.24e+003    0          
     Persistence Time: 451 hr

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