ChemSpider 2D Image | (1S,4aR,5S,8aR)-5-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid | C22H34O4

(1S,4aR,5S,8aR)-5-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID20144366
  • 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

(1S,4aR,5S,8aR)-5-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylendecahydro-1-naphthalincarbonsäure [German] [ACD/IUPAC Name]
(1S,4aR,5S,8aR)-5-[(3E)-5-Acetoxy-3-methyl-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 5-((3E)-5-(acetyloxy)-3-methyl-3-pentenyl)decahydro-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)-
1-Naphthalenecarboxylic acid, 5-[(3E)-5-(acetyloxy)-3-methyl-3-penten-1-yl]decahydro-1,4a-dimethyl-6-methylene-, (1S,4aR,5S,8aR)- [ACD/Index Name]
Acide (1S,4aR,5S,8aR)-5-[(3E)-5-acétoxy-3-méthyl-3-pentén-1-yl]-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalènecarboxylique [French] [ACD/IUPAC Name]
(1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
[52992-82-2] [RN]
15-Acetoxyisocupressic acid
52992-82-2 [RN]
Acetylisocupressic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 471.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±6.0 kJ/mol
    Flash Point: 153.7±20.3 °C
    Index of Refraction: 1.515
    Molar Refractivity: 102.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1188.09
    ACD/KOC (pH 5.5): 3107.72
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 18.77
    ACD/KOC (pH 7.4): 49.10
    Polar Surface Area: 64 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 40.5±5.0 dyne/cm
    Molar Volume: 340.0±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) =  6.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  441.38  (Adapted Stein & Brown method)
        Melting Pt (deg C):  179.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.96E-008  (Modified Grain method)
        Subcooled liquid VP: 8.04E-007 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):  0.01499
           log Kow used: 6.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.16995 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.80E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.237E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.95  (KowWin est)
      Log Kaw used:  -5.809  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.759
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4540
       Biowin2 (Non-Linear Model)     :   0.2968
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4786  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6324  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5858
       Biowin6 (MITI Non-Linear Model):   0.2341
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4558
     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):  0.000107 Pa (8.04E-007 mm Hg)
      Log Koa (Koawin est  ): 12.759
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.028 
           Octanol/air (Koa) model:  1.41 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.503 
           Mackay model           :  0.691 
           Octanol/air (Koa) model:  0.991 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 156.7351 E-12 cm3/molecule-sec
          Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.819 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
          Half-Life =     0.026 Days (at 7E11 mol/cm3)
          Half-Life =     37.336 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.004E+004
          Log Koc:  4.002 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
      Kb Half-Life at pH 8:      23.141  days   
      Kb Half-Life at pH 7:     231.410  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.750 (BCF = 56.23)
           log Kow used: 6.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.934E+004  hours   (1222 days)
        Half-Life from Model Lake : 3.202E+005  hours   (1.334E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.82  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.04  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       0.00693         0.451        1000       
       Water     2.17            900          1000       
       Soil      29.4            1.8e+003     1000       
       Sediment  68.4            8.1e+003     0          
         Persistence Time: 3.02e+003 hr
    
    
    
    
                        

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