ChemSpider 2D Image | UNII:627QG30491 | C15H24O

UNII:627QG30491

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID91758

More details:






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

201-949-5 [EINECS]
2-Isopropyliden-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenol [German] [ACD/IUPAC Name]
2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenol [ACD/IUPAC Name]
2-Isopropylidène-4,8-diméthyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulénol [French] [ACD/IUPAC Name]
2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulen-6-ol
6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)- [ACD/Index Name]
89-88-3 [RN]
UNII:627QG30491
1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-ol
4,8-DIMETHYL-2-(PROPAN-2-YLIDENE)-3,3A,4,5,6,8A-HEXAHYDRO-1H-AZULEN-6-OL
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 322.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.4±6.0 kJ/mol
Flash Point: 132.7±17.1 °C
Index of Refraction: 1.509
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1461.77
ACD/KOC (pH 5.5): 6412.38
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1461.77
ACD/KOC (pH 7.4): 6412.38
Polar Surface Area: 20 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 228.6±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-005  (Modified Grain method)
    Subcooled liquid VP: 5.58E-005 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):  9.203
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.055 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 :   3.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.711E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -2.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8014
   Biowin2 (Non-Linear Model)     :   0.7306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8722  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3345
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.00744 Pa (5.58E-005 mm Hg)
  Log Koa (Koawin est  ): 7.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  1.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0144 
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  0.000822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.9744 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.124 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1215
      Log Koc:  3.085 

 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 = 2.980 (BCF = 954.1)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.21  hours   (1.092 days)
    Half-Life from Model Lake :      410.4  hours   (17.1 days)

 Removal In Wastewater Treatment:
    Total removal:              69.79  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.67  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.015           0.148        1000       
   Water     19.1            360          1000       
   Soil      67.3            720          1000       
   Sediment  13.6            3.24e+003    0          
     Persistence Time: 514 hr




                    

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