ChemSpider 2D Image | 3-Thujanol | C10H18O

3-Thujanol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID10110

More details:

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

1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol [ACD/IUPAC Name]
1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol [German] [ACD/IUPAC Name]
1-Isopropyl-4-méthylbicyclo[3.1.0]hexan-3-ol [French] [ACD/IUPAC Name]
21653-20-3 [RN]
221-933-1 [EINECS]
244-504-0 [EINECS]
3284-85-3 [RN]
3-Thujanol
4-Methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC407280 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 209.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.8±6.0 kJ/mol
Flash Point: 83.7±10.9 °C
Index of Refraction: 1.517
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.19
ACD/KOC (pH 5.5): 824.14
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.19
ACD/KOC (pH 7.4): 824.14
Polar Surface Area: 20 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 151.3±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0427  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  209 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  472.7
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  526.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-006  atm-m3/mole
   Group Method:   3.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6489
   Biowin2 (Non-Linear Model)     :   0.5530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5093
   Biowin6 (MITI Non-Linear Model):   0.3820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1084
 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):  5.15 Pa (0.0386 mm Hg)
  Log Koa (Koawin est  ): 6.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-007 
       Octanol/air (Koa) model:  1.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-005 
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4597 E-12 cm3/molecule-sec
      Half-Life =     0.858 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.64
      Log Koc:  1.804 

 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 = 1.731 (BCF = 53.88)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      206.7  hours   (8.612 days)
    Half-Life from Model Lake :       2359  hours   (98.28 days)

 Removal In Wastewater Treatment:
    Total removal:               7.48  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.16  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            20.6         1000       
   Water     24.6            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.558           3.24e+003    0          
     Persistence Time: 470 hr

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