ChemSpider 2D Image | Dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydro-1,4-azulenedicarboxylate | C17H24O4

Dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydro-1,4-azulenedicarboxylate

  • Molecular FormulaC17H24O4
  • Average mass292.370 Da
  • Monoisotopic mass292.167450 Da
  • ChemSpider ID9262763

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,7R,8aS)-7-Isopropyl-3,3a,6,7,8,8a-hexahydro-1,4-azulènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1,4-Azulenedicarboxylic acid, 3,3a,6,7,8,8a-hexahydro-7-(1-methylethyl)-, dimethyl ester, (3aR,7R,8aS)- [ACD/Index Name]
Dimethyl (3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydro-1,4-azulenedicarboxylate [ACD/IUPAC Name]
Dimethyl-(3aR,7R,8aS)-7-isopropyl-3,3a,6,7,8,8a-hexahydro-1,4-azulendicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 382.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 183.7±26.3 °C
Index of Refraction: 1.502
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1066.92
ACD/KOC (pH 5.5): 5118.41
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1066.92
ACD/KOC (pH 7.4): 5118.41
Polar Surface Area: 53 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 268.3±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000322  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.971
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.170E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -4.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9567
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8335  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8838  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5896
   Biowin6 (MITI Non-Linear Model):   0.3393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3069
 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):  0.0429 Pa (0.000322 mm Hg)
  Log Koa (Koawin est  ): 8.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-005 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00252 
       Mackay model           :  0.00556 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6500 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2076
      Log Koc:  3.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.600 (BCF = 398.5)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1346  hours   (56.06 days)
    Half-Life from Model Lake : 1.482E+004  hours   (617.6 days)

 Removal In Wastewater Treatment:
    Total removal:              44.74  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.117           1.21         1000       
   Water     23              360          1000       
   Soil      71.4            720          1000       
   Sediment  5.52            3.24e+003    0          
     Persistence Time: 487 hr

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