ChemSpider 2D Image | (+)-cassaine | C24H39NO4

(+)-cassaine

  • Molecular FormulaC24H39NO4
  • Average mass405.571 Da
  • Monoisotopic mass405.287903 Da
  • ChemSpider ID4444673
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


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(+)-cassaine
(2E)-[(3β,13E,14α)-3-Hydroxy-14-méthyl-7-oxopodocarpan-13-ylidène]acétate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
2-(Dimethylamino)ethyl (2E)-[(3β,13E,14α)-3-hydroxy-14-methyl-7-oxopodocarpan-13-ylidene]acetate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl-(2E)-[(3β,13E,14α)-3-hydroxy-14-methyl-7-oxopodocarpan-13-yliden]acetat [German] [ACD/IUPAC Name]
Acetic acid, [(1R,4aS,4bR,7S,8aR,10aS)-dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene]-, 2-(dimethylamino)ethyl ester, (2E)-
Acetic acid, 2-[(1R,4aS,4bR,7S,8aR,10aS)-dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene]-, 2-(dimethylamino)ethyl ester, (2E)- [ACD/Index Name]
Cassaine
PQK203C49T
(2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetic acid 2-dimethylaminoethyl ester
(2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-10-keto-1,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetic acid 2-dimethylaminoethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C08670 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 517.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 267.0±30.1 °C
Index of Refraction: 1.537
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 8.72
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 74.14
ACD/KOC (pH 7.4): 428.85
Polar Surface Area: 67 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 371.0±3.0 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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-011  (Modified Grain method)
    MP  (exp database):  142.5 deg C
    Subcooled liquid VP: 8.83E-010 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):  22.17
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.631 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -12.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3211
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9015  (months      )
   Biowin4 (Primary Survey Model) :   3.0039  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4469
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8963
 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):  1.18E-007 Pa (8.83E-010 mm Hg)
  Log Koa (Koawin est  ): 15.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.5 
       Octanol/air (Koa) model:  2.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.4585 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2200
      Log Koc:  3.342 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.266E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.657  years  
  Kb Half-Life at pH 7:      26.570  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.107 (BCF = 128)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.433E+010  hours   (3.93E+009 days)
    Half-Life from Model Lake : 1.029E+012  hours   (4.288E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.66e-005       1.11         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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