ChemSpider 2D Image | Cnicine | C20H26O7

Cnicine

  • Molecular FormulaC20H26O7
  • Average mass378.416 Da
  • Monoisotopic mass378.167847 Da
  • ChemSpider ID4444781
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


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

(3aR,4S,6E,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylen-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl-(3R)-3,4-dihydroxy-2-methylenbutanoat [German] [ACD/IUPAC Name]
(3aR,4S,6E,10Z,11aR)-10-(Hydroxymethyl)-6-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl (3R)-3,4-dihydroxy-2-methylenebutanoate [ACD/IUPAC Name]
(3R)-3,4-Dihydroxy-2-méthylènebutanoate de (3aR,4S,6E,10Z,11aR)-10-(hydroxyméthyl)-6-méthyl-3-méthylène-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodéca[b]furan-4-yle [French] [ACD/IUPAC Name]
24394-09-0 [RN]
Butanoic acid, 3,4-dihydroxy-2-methylene-, (3aR,4S,6E,10Z,11aR)-2,3,3a,4,5,8,9,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (3R)- [ACD/Index Name]
Cnicine
(3aR,4S,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl (3R)-3,4-dihydroxy-2-methylidenebutanoate
(3R)-3,4-dihydroxy-2-methylenebutanoic acid [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester
[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylene-butanoate
[(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09362 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 622.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.7±6.0 kJ/mol
Flash Point: 219.1±25.0 °C
Index of Refraction: 1.568
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.18
ACD/KOC (pH 5.5): 299.03
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.18
ACD/KOC (pH 7.4): 299.03
Polar Surface Area: 113 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 297.1±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-014  (Modified Grain method)
    MP  (exp database):  143 deg C
    Subcooled liquid VP: 3.83E-013 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):  714.8
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13650 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -11.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3919
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1232  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9394
   Biowin6 (MITI Non-Linear Model):   0.6850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7018
 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):  5.11E-011 Pa (3.83E-013 mm Hg)
  Log Koa (Koawin est  ): 12.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E+004 
       Octanol/air (Koa) model:  0.724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.4420 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.274994 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.694 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.66
      Log Koc:  1.761 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.728E+010  hours   (7.201E+008 days)
    Half-Life from Model Lake : 1.885E+011  hours   (7.856E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0292          0.242        1000       
   Water     43.1            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0849          3.24e+003    0          
     Persistence Time: 378 hr




                    

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