ChemSpider 2D Image | Terpin | C10H20O2

Terpin

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID6399

More details:






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

201-288-2 [EINECS]
4-(1-hydroxy-1-methylethyl)-1-methylcyclohexanol
4-(2-Hydroxy-2-propanyl)-1-methylcyclohexanol [ACD/IUPAC Name]
4-(2-Hydroxy-2-propanyl)-1-methylcyclohexanol [German] [ACD/IUPAC Name]
4-(2-Hydroxy-2-propanyl)-1-méthylcyclohexanol [French] [ACD/IUPAC Name]
4-(2-hydroxypropan-2-yl)-1-methylcyclohexanol
4-Hydroxy-a,a,4-trimethylcyclohexanemethanol
4-Hydroxy-α,α,4-trimethylcyclohexanemethanol
80-53-5 [RN]
Cyclohexanemethanol, 4-hydroxy-α,α,4-trimethyl-
More...

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

4HW1S44T5G [DBID]
NCI60_003817 [DBID]
NSC 403856 [DBID]
NSC403856 [DBID]
Pharmakon1600-01506188 [DBID]
ZINC00002137 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1282 (estimated with error: 41) NIST Spectra mainlib_292185, replib_156105, replib_229599, replib_247185
    • Retention Index (Normal Alkane):

      2244 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>10C/min =>90C =>2C/min =>230C (37min); CAS no: 80535; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Loskos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions, J. Agric. Food Chem., 55, 2007, 6674-6684., 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: 230 C; End time: 100 min; Start time: 5 min; CAS no: 80535; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 265.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.4±6.0 kJ/mol
Flash Point: 119.0±13.0 °C
Index of Refraction: 1.491
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.20
ACD/KOC (pH 5.5): 196.21
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.20
ACD/KOC (pH 7.4): 196.21
Polar Surface Area: 40 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 169.1±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000207  (Modified Grain method)
    MP  (exp database):  116 deg C
    Subcooled liquid VP: 0.00164 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):  625
       log Kow used: 2.32 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52183 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-007  atm-m3/mole
   Group Method:   1.41E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.507E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -4.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2977
   Biowin2 (Non-Linear Model)     :   0.0530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4275
   Biowin6 (MITI Non-Linear Model):   0.3155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5117
 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):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 6.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  2.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.00018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5406 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.087 (BCF = 12.22)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1383  hours   (57.64 days)
    Half-Life from Model Lake :  1.52E+004  hours   (633.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.462           10.5         1000       
   Water     25              900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 925 hr




                    

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