ChemSpider 2D Image | 2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl formate | C16H24O2

2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl formate

  • Molecular FormulaC16H24O2
  • Average mass248.361 Da
  • Monoisotopic mass248.177628 Da
  • ChemSpider ID100464

More details:






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

234-005-6 [EINECS]
2-Isopropyliden-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenylformiat [German] [ACD/IUPAC Name]
2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl formate [ACD/IUPAC Name]
2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl formate
6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, formate [ACD/Index Name]
Formiate de 2-isopropylidène-4,8-diméthyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulényle [French] [ACD/IUPAC Name]
1,2,3,3a,4,5,6,8a-octahydro-2-isopropylidene-4,8-dimethylazulen-6-yl formate
10486-25-6 [RN]
4,8-DIMETHYL-2-(PROPAN-2-YLIDENE)-3,3A,4,5,6,8A-HEXAHYDRO-1H-AZULEN-6-YL FORMATE
6-AZULENOL,1,2,3,3A,4,5,6,8A-OCTAHYDRO-4,8-DIMETHYL-2-(1-METHYLETHYLIDENE)-,FORMATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 327.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 135.5±25.3 °C
Index of Refraction: 1.505
Molar Refractivity: 73.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2674.91
ACD/KOC (pH 5.5): 9882.42
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2674.91
ACD/KOC (pH 7.4): 9882.42
Polar Surface Area: 26 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 34.2±5.0 dyne/cm
Molar Volume: 246.8±5.0 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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000343  (Modified Grain method)
    Subcooled liquid VP: 0.000992 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):  0.8142
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -0.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8035
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7905  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4338
   Biowin6 (MITI Non-Linear Model):   0.1301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4139
 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):  0.132 Pa (0.000992 mm Hg)
  Log Koa (Koawin est  ): 6.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  3.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000819 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  2.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.3006 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 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): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7030
      Log Koc:  3.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.765E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.131  days   
  Kb Half-Life at pH 7:      21.305  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.332 (BCF = 2149)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00314 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.902  hours
    Half-Life from Model Lake :      152.9  hours   (6.371 days)

 Removal In Wastewater Treatment:
    Total removal:              87.38  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    76.63  percent
    Total to Air:               10.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.019           0.148        1000       
   Water     11.8            360          1000       
   Soil      66              720          1000       
   Sediment  22.3            3.24e+003    0          
     Persistence Time: 521 hr




                    

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