ChemSpider 2D Image | daphmanidin A | C25H33NO5

daphmanidin A

  • Molecular FormulaC25H33NO5
  • Average mass427.533 Da
  • Monoisotopic mass427.235870 Da
  • ChemSpider ID9070482

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,5S,6R,9R,10S,16R,17R,20R)-9-(Acétoxyméthyl)-20-hydroxy-5-méthyl-3-azahexacyclo[11.5.1.16,10.01,9.02,6.016,19]icosa-2,13(19)-diène-17-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-3a,6-Methanocyclopent[1,8]azuleno[4,3a-g]indole-11-carboxylic acid, 5a-[(acetyloxy)methyl]-2,3,5,5a,6,7,8,9,10,10a,11,12-dodecahydro-13-hydroxy-3-methyl-, methyl ester, (3S,3aR,5aR,6S,10aR,11R,12aR ,13R)- [ACD/Index Name]
daphmanidin A
Methyl (1R,5S,6R,9R,10S,16R,17R,20R)-9-(acetoxymethyl)-20-hydroxy-5-methyl-3-azahexacyclo[11.5.1.16,10.01,9.02,6.016,19]icosa-2,13(19)-diene-17-carboxylate [ACD/IUPAC Name]
Methyl-(1R,5S,6R,9R,10S,16R,17R,20R)-9-(acetoxymethyl)-20-hydroxy-5-methyl-3-azahexacyclo[11.5.1.16,10.01,9.02,6.016,19]icosa-2,13(19)-dien-17-carboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL519114/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 556.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 290.5±30.1 °C
Index of Refraction: 1.709
Molar Refractivity: 111.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 30.00
ACD/KOC (pH 5.5): 160.01
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 530.24
ACD/KOC (pH 7.4): 2827.79
Polar Surface Area: 85 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 286.7±7.0 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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.004359
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -10.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4993
   Biowin2 (Non-Linear Model)     :   0.7398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0584  (months      )
   Biowin4 (Primary Survey Model) :   3.3579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7623
   Biowin6 (MITI Non-Linear Model):   0.2707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6657
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.6179 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   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    :  2.356E+004
      Log Koc:  4.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.700  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.417 (BCF = 2.611e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.145E+008  hours   (2.561E+007 days)
    Half-Life from Model Lake : 6.704E+009  hours   (2.793E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.00245         0.437        1000       
   Water     1.64            1.44e+003    1000       
   Soil      37.6            2.88e+003    1000       
   Sediment  60.7            1.3e+004     0          
     Persistence Time: 5.04e+003 hr

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