ChemSpider 2D Image | Perillic alcohol | C10H16O

Perillic alcohol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID10362

More details:






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

(4-Isopropenyl-1-cyclohexen-1-yl)methanol [ACD/IUPAC Name]
(4-Isopropenyl-1-cyclohexen-1-yl)methanol [German] [ACD/IUPAC Name]
(4-Isopropényl-1-cyclohexén-1-yl)méthanol [French] [ACD/IUPAC Name]
[4-(1-Methylethenyl)-1-cyclohexen-1-yl]methanol
[4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol
1,8-p-Menthadien-7-ol
1-Cyclohexene-1-methanol, 4-(1-methylethenyl)
1-Cyclohexene-1-methanol, 4-(1-methylethenyl)- [ACD/Index Name]
208-639-9 [EINECS]
536-59-4 [RN]
More...

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

c0665 [DBID]
CHEBI:15420 [DBID]
FEMA No. 2664 [DBID]
KBio3_002951 [DBID]
SDCCGMLS-0066882.P001 [DBID]
SPBio_000795 [DBID]
Spectrum2_000838 [DBID]
Spectrum3_001974 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to pale-yellow, dense, oily liquid; characteristic odour similar to linalool and terpineol Food and Agriculture Organization of the United Nations p-Mentha-1,8-dien-7-ol
    • Safety:

      41-36/37/38 LKT Labs [P1770]
      H335 H315 H319 H318 LKT Labs [P1770]
      Xi LKT Labs [P1770]
    • Chemical Class:

      terpene Microsource [01505297]
    • Drug Status:

      experimental Microsource [01505297]
    • Compound Source:

      Ocimum gratissimum Microsource [01505297]
  • Gas Chromatography
    • Retention Index (Kovats):

      1261 (estimated with error: 41) NIST Spectra mainlib_4847, mainlib_238953, replib_249385, replib_157858
    • Retention Index (Normal Alkane):

      1994 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 18457551; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Shibamoto, T., Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.), J. Agric. Food Chem., 50, 2002, 5355-5359.) NIST Spectra nist ri
      2004 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 18457551; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) 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: 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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