ChemSpider 2D Image | (3R,3aS,4S,8aS)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-8-oxo-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl (2Z)-2-methyl-2-butenoate | C20H30O4

(3R,3aS,4S,8aS)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-8-oxo-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC20H30O4
  • Average mass334.450 Da
  • Monoisotopic mass334.214417 Da
  • ChemSpider ID4944881

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de (3R,3aS,4S,8aS)-3-hydroxy-3-isopropyl-6,8a-diméthyl-8-oxo-1,2,3,3a,4,5,8,8a-octahydro-4-azulényle [French] [ACD/IUPAC Name]
(3R,3aS,4S,8aS)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-8-oxo-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3R,3aS,4S,8aS)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-8-oxo-1,2,3,3a,4,5,8,8a-octahydro-4-azulenyl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(3R,3aS,4S,8aS)-3-Hydroxy-3-isopropyl-6,8a-dimethyl-8-oxo-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl (2Z)-2-methylbut-2-enoate
2-Butenoic acid, 2-methyl-, (3R,3aS,4S,8aS)-1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,8a-dimethyl-3-(1-methylethyl)-8-oxo-4-azulenyl ester, (2Z)- [ACD/Index Name]
[(3R,3As,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate
2-Butenoic acid, 2-methyl-, 1,2,3,3a,4,5,8,8a-octahydro-3-hydroxy-6,6a-dimethyl-3-(1-methylethyl)-8-oxo-4-azulenyl ester, (3R-(3α,3aβ,4β(Z),8aα))-
79863-24-4 [RN]
Lapidin
LAPIDINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±6.0 kJ/mol
Flash Point: 147.9±22.2 °C
Index of Refraction: 1.522
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.56
ACD/KOC (pH 5.5): 2057.00
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 298.56
ACD/KOC (pH 7.4): 2057.00
Polar Surface Area: 64 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 306.3±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-009  (Modified Grain method)
    Subcooled liquid VP: 8.92E-008 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):  6.846
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7516 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Methacrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.938E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4015
   Biowin2 (Non-Linear Model)     :   0.1736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1535  (months      )
   Biowin4 (Primary Survey Model) :   3.2651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3621
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1239
 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):  1.19E-005 Pa (8.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  4.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5488 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 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): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.3
      Log Koc:  2.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.510 (BCF = 323.5)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.949E+007  hours   (2.479E+006 days)
    Half-Life from Model Lake : 6.489E+008  hours   (2.704E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000952        0.887        1000       
   Water     8.45            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  3.82            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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