ChemSpider 2D Image | caesalpinin F | C23H30O7

caesalpinin F

  • Molecular FormulaC23H30O7
  • Average mass418.480 Da
  • Monoisotopic mass418.199158 Da
  • ChemSpider ID9410497

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4aR,5S,6aR,7S,11aS,11bR)-5-Acétoxy-4a-hydroxy-4,4,11b-triméthyl-1-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodécahydrophénanthro[3,2-b]furane-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
caesalpinin F
Methyl (4aR,5S,6aR,7S,11aS,11bR)-5-acetoxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylate [ACD/IUPAC Name]
Methyl-(4aR,5S,6aR,7S,11aS,11bR)-5-acetoxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylat [German] [ACD/IUPAC Name]
Phenanthro[3,2-b]furan-7-carboxylic acid, 5-(acetyloxy)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4a-hydroxy-4,4,11b-trimethyl-1-oxo-, methyl ester, (4aR,5S,6aR,7S,11aS,11bR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464356/
methyl (4aR,5S,6aR,7S,11aS,11bR)-5-(acetyloxy)-4a-hydroxy-4,4,11b-trimethyl-1-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-7-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 512.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 263.8±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 106.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.02
ACD/KOC (pH 5.5): 1122.00
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.02
ACD/KOC (pH 7.4): 1121.99
Polar Surface Area: 103 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 329.7±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  128.4
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.607 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -13.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4611
   Biowin2 (Non-Linear Model)     :   0.6806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7462  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5247
   Biowin6 (MITI Non-Linear Model):   0.1375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2484
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 15.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.5349 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  472.9
      Log Koc:  2.675 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.017E-002  L/mol-sec
  Kb Half-Life at pH 8:     265.881  days   
  Kb Half-Life at pH 7:       7.279  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.898 (BCF = 7.908)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.767E+011  hours   (2.819E+010 days)
    Half-Life from Model Lake : 7.382E+012  hours   (3.076E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       4.43e-006       1.64         1000       
   Water     21.2            4.32e+003    1000       
   Soil      78.7            8.64e+003    1000       
   Sediment  0.0954          3.89e+004    0          
     Persistence Time: 3.23e+003 hr

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