ChemSpider 2D Image | Isophorol | C9H16O

Isophorol

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID71349

More details:

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

207-433-6 [EINECS]
2-Cyclohexen-1-ol, 3,5,5-trimethyl- [ACD/Index Name]
3,5,5-Trimethyl-2-cyclohexen-1-ol [ACD/IUPAC Name]
3,5,5-Trimethyl-2-cyclohexen-1-ol [German] [ACD/IUPAC Name]
3,5,5-Triméthyl-2-cyclohexén-1-ol [French] [ACD/IUPAC Name]
3,5,5-Trimethylcyclohex-2-en-1-ol
470-99-5 [RN]
Isophorol
ISOPHOROL, (-)-
ISOPHOROL, (+)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1929064 [DBID]
191183_ALDRICH [DBID]
61X13097C0 [DBID]
92415_FLUKA [DBID]
AI3-33976 [DBID]
NKD1A95R44 [DBID]
NSC 263506 [DBID]
NSC263506 [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: 188.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 49.5±6.0 kJ/mol
Flash Point: 80.0±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.70
ACD/KOC (pH 5.5): 696.04
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.70
ACD/KOC (pH 7.4): 696.04
Polar Surface Area: 20 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 153.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0466  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1014
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3441.4 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 :   1.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.480E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -3.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6556
   Biowin2 (Non-Linear Model)     :   0.6016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8371  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5830
   Biowin6 (MITI Non-Linear Model):   0.5771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1218
 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):  5.61 Pa (0.0421 mm Hg)
  Log Koa (Koawin est  ): 6.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-007 
       Octanol/air (Koa) model:  3.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.28E-005 
       Octanol/air (Koa) model:  2.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4241 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.304 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.2
      Log Koc:  1.494 

 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 = 1.487 (BCF = 30.71)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      59.47  hours   (2.478 days)
    Half-Life from Model Lake :      748.1  hours   (31.17 days)

 Removal In Wastewater Treatment:
    Total removal:               5.16  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.41  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0581          0.514        1000       
   Water     25.5            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.318           3.24e+003    0          
     Persistence Time: 445 hr

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