ChemSpider 2D Image | Torilin | C22H32O5

Torilin

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID4952841
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


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(2Z)-2-Méthyl-2-buténoate de (5S,6R,8S,8aR)-5-(2-acétoxy-2-propanyl)-3,8-diméthyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-6-azulényle [French] [ACD/IUPAC Name]
(5S,6R,8S,8aR)-5-(2-Acetoxy-2-propanyl)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(5S,6R,8S,8aR)-5-(2-Acetoxy-2-propanyl)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydro-6-azulenyl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
13018-10-5 [RN]
2-Butenoic acid, 2-methyl-, (3aR,4S,6R,7S)-7-[1-(acetyloxy)-1-methylethyl]-2,3,3a,4,5,6,7,8-octahydro-1,4-dimethyl-2-oxo-6-azulenyl ester, (2Z)- [ACD/Index Name]
R81X95X49L
Torilin
UNII:R81X95X49L
(Z)-2-methylbut-2-enoic acid [(5S,6R,8S,8aR)-5-(1-acetoxy-1-methyl-ethyl)-2-keto-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] ester
(Z)-2-methylbut-2-enoic acid [(5S,6R,8S,8aR)-5-(1-acetoxy-1-methylethyl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] ester
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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: 469.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 201.0±28.8 °C
    Index of Refraction: 1.508
    Molar Refractivity: 102.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2661.87
    ACD/KOC (pH 5.5): 9847.92
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2661.87
    ACD/KOC (pH 7.4): 9847.92
    Polar Surface Area: 70 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 39.0±5.0 dyne/cm
    Molar Volume: 344.3±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) =  5.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  415.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  119.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.97E-007  (Modified Grain method)
        Subcooled liquid VP: 3.43E-006 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):  0.1355
           log Kow used: 5.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.4961 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Methacrylates
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.38E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.451E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.27  (KowWin est)
      Log Kaw used:  -7.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.519
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7396
       Biowin2 (Non-Linear Model)     :   0.9745
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4130  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5829
       Biowin6 (MITI Non-Linear Model):   0.1344
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3791
     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):  0.000457 Pa (3.43E-006 mm Hg)
      Log Koa (Koawin est  ): 12.519
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00656 
           Octanol/air (Koa) model:  0.811 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.192 
           Mackay model           :  0.344 
           Octanol/air (Koa) model:  0.985 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 150.6774 E-12 cm3/molecule-sec
          Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.852 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
          Half-Life =     0.012 Days (at 7E11 mol/cm3)
          Half-Life =     17.169 Min
       Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1211
          Log Koc:  3.083 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.043E-002  L/mol-sec
      Kb Half-Life at pH 8:       2.106  years  
      Kb Half-Life at pH 7:      21.058  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.356 (BCF = 2271)
           log Kow used: 5.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.232E+005  hours   (3.43E+004 days)
        Half-Life from Model Lake : 8.981E+006  hours   (3.742E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              84.60  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    83.87  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       0.00409         0.245        1000       
       Water     8.19            900          1000       
       Soil      58.7            1.8e+003     1000       
       Sediment  33.2            8.1e+003     0          
         Persistence Time: 1.92e+003 hr
    
    
    
    
                        

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