ChemSpider 2D Image | 2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl propionate | C18H28O2

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

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID100465

More details:






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

234-006-1 [EINECS]
2-Isopropyliden-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenylpropionat [German] [ACD/IUPAC Name]
2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-6-azulenyl propionate [ACD/IUPAC Name]
2-Isopropylidene-4,8-dimethyl-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl propionate
6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, propanoate [ACD/Index Name]
Propionate 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 propionate
10486-26-7 [RN]
10543-94-9 [RN]
6-AZULENOL,1,2,3,3A,4,5,6,8A-OCTAHYDRO-4,8-DIMETHYL-2-(1-METHYLETHYLIDENE)-,PROPANOATE
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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: 351.2±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 159.8±15.2 °C
Index of Refraction: 1.501
Molar Refractivity: 82.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11024.62
ACD/KOC (pH 5.5): 27234.10
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11024.62
ACD/KOC (pH 7.4): 27234.10
Polar Surface Area: 26 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 33.8±5.0 dyne/cm
Molar Volume: 279.2±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00026 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):  0.07348
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.500E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -0.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7901
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4001
   Biowin6 (MITI Non-Linear Model):   0.0944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3603
 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):  0.0347 Pa (0.00026 mm Hg)
  Log Koa (Koawin est  ): 7.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-005 
       Octanol/air (Koa) model:  3.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00312 
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  0.000301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.7574 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 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): 0.005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.1E+004
      Log Koc:  4.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.591E-002  L/mol-sec
  Kb Half-Life at pH 8:     309.658  days   
  Kb Half-Life at pH 7:       8.478  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.132 (BCF = 1.355e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00304 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.017  hours
    Half-Life from Model Lake :      161.4  hours   (6.725 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.30  percent
    Total to Air:                1.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00371         0.148        1000       
   Water     2.9             900          1000       
   Soil      37.3            1.8e+003     1000       
   Sediment  59.8            8.1e+003     0          
     Persistence Time: 2.31e+003 hr




                    

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