ChemSpider 2D Image | J18B596D11 | C22H26N2O4

J18B596D11

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID2301182

  • 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

(16E,20α)-16-(Méthoxyméthylène)-2-oxocorynox-18-én-17-oate de méthyle [French] [ACD/IUPAC Name]
51014-29-0 [RN]
isocorynoxeine
J18B596D11
Methyl (16E,20α)-16-(methoxymethylene)-2-oxocorynox-18-en-17-oate [ACD/IUPAC Name]
Methyl-(16E,20α)-16-(methoxymethylen)-2-oxocorynox-18-en-17-oat [German] [ACD/IUPAC Name]
Spiro[3H-indole-3,1'(5'H)-indolizine]-7'-acetic acid, 6'-ethenyl-1,2,2',3',6',7',8',8'a-octahydro-α-(methoxymethylene)-2-oxo-, methyl ester, (αE,3S,6'R,7'S,8'aS)- [ACD/Index Name]
(E)-methyl 3-methoxy-2-((1'S,6'R,7'S,8a'S)-2-oxo-6'-vinyl-3',5',6',7',8',8a'-hexahydro-2'H-spiro[indoline-3,1'-indolizin]-7'-yl)acrylate
[51014-29-0] [RN]
630-94-4 [RN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.1±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 105.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.55
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 12.26
ACD/KOC (pH 7.4): 130.28
Polar Surface Area: 68 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 305.5±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-011  (Modified Grain method)
    Subcooled liquid VP: 5.92E-009 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):  23.98
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  358.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.961E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2132
   Biowin2 (Non-Linear Model)     :   0.0462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9644  (months      )
   Biowin4 (Primary Survey Model) :   3.2791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2036
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4229
 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):  7.89E-007 Pa (5.92E-009 mm Hg)
  Log Koa (Koawin est  ): 16.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.8451 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.887500 E-17 cm3/molecule-sec
      Half-Life =     0.166 Days (at 7E11 mol/cm3)
      Half-Life =      3.993 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1996
      Log Koc:  3.300 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.297 (BCF = 19.8)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.301E+012  hours   (2.209E+011 days)
    Half-Life from Model Lake : 5.783E+013  hours   (2.41E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       2.7e-007        1.09         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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