ChemSpider 2D Image | citrinadin B | C28H39N3O4

citrinadin B

  • Molecular FormulaC28H39N3O4
  • Average mass481.627 Da
  • Monoisotopic mass481.294067 Da
  • ChemSpider ID9816279

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2S,3aS,6R,9aS,10aR)-7'-{[(2S)-3,3-Dimethyl-2-oxiranyl]carbonyl}-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-1,3a,4,6,7,8,9,9a,10,10a-decahydro-3H-spiro[cyclopenta[b]quinolizine-2,3'-indol]-2'(1'H)-o ne [ACD/IUPAC Name]
citrinadin B
Spiro[cyclopenta[b]quinolizine-2(3H),3'-[3H]indol]-2'(1'H)-one, 7'-[[(2S)-3,3-dimethyloxiranyl]carbonyl]-1,3a,4,6,7,8,9,9a,10,10a-decahydro-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-, (2S,3aS,6R,9a S,10aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 661.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.8±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 133.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.20
Polar Surface Area: 94 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 376.1±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-017  (Modified Grain method)
    Subcooled liquid VP: 2.33E-014 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):  0.19
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -22.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5832
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7585  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3144  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0055
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3151
 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):  3.11E-012 Pa (2.33E-014 mm Hg)
  Log Koa (Koawin est  ): 26.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+005 
       Octanol/air (Koa) model:  1.46E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.7022 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1193
      Log Koc:  3.077 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.873E-005  L/mol-sec
  Ka Half-Life at pH 7: 1.172E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.790 (BCF = 61.71)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+021  hours   (6.07E+019 days)
    Half-Life from Model Lake : 1.589E+022  hours   (6.622E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       1.04e-010       1.63         1000       
   Water     3.74            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.75            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

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