ChemSpider 2D Image | Methyl (1R,5S,6R,9R,10S,13R,19R,21R)-9-(acetoxymethyl)-21-hydroxy-5-methyl-20-oxa-3-azaheptacyclo[11.5.2.1~6,10~.0~1,9~.0~2,6~.0~13,19~.0~16,19~]henicosa-2,16-diene-17-carboxylate | C25H31NO6

Methyl (1R,5S,6R,9R,10S,13R,19R,21R)-9-(acetoxymethyl)-21-hydroxy-5-methyl-20-oxa-3-azaheptacyclo[11.5.2.16,10.01,9.02,6.013,19.016,19]henicosa-2,16-diene-17-carboxylate

  • Molecular FormulaC25H31NO6
  • Average mass441.517 Da
  • Monoisotopic mass441.215149 Da
  • ChemSpider ID9860176
  • 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,13R,19R,21R)-9-(Acétoxyméthyl)-21-hydroxy-5-méthyl-20-oxa-3-azaheptacyclo[11.5.2.16,10.01,9.02,6.013,19.016,19]hénicosa-2,16-diène-17-carboxylate de méthyle [French] [ACD/IUPAC Name]
9H-8a,10b-Epoxy-3a,6-methanocyclopent[1,8]azuleno[4,3a-g]indole-11-carboxylic acid, 5a-[(acetyloxy)methyl]-2,3,4,5,5a,6,7,8,10,12-decahydro-14-hydroxy-3-methyl-, methyl ester, (3S,3aR,5aR,6S,8aR,10bR, 12aR,14R)- [ACD/Index Name]
9H-8a,10b-epoxy-3a,6-methanocyclopent[1,8]azuleno[4,3a-g]indole-11-carboxylic acid, 5a-[(acetyloxy)methyl]-2,3,4,5,5a,6,7,8,10,12-decahydro-14-hydroxy-3-methyl-, methyl ester, (3S,3aR,5aR,6S,8aR,10bR,12aR,14R)-
Methyl (1R,5S,6R,9R,10S,13R,19R,21R)-9-(acetoxymethyl)-21-hydroxy-5-methyl-20-oxa-3-azaheptacyclo[11.5.2.16,10.01,9.02,6.013,19.016,19]henicosa-2,16-diene-17-carboxylate [ACD/IUPAC Name]
Methyl-(1R,5S,6R,9R,10S,13R,19R,21R)-9-(acetoxymethyl)-21-hydroxy-5-methyl-20-oxa-3-azaheptacyclo[11.5.2.16,10.01,9.02,6.013,19.016,19]henicosa-2,16-dien-17-carboxylat [German] [ACD/IUPAC Name]
Daphmanidins F

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

Density: 1.6±0.1 g/cm3
Boiling Point: 593.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.6±6.0 kJ/mol
Flash Point: 313.0±30.1 °C
Index of Refraction: 1.747
Molar Refractivity: 111.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 98 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 65.1±7.0 dyne/cm
Molar Volume: 275.3±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-012  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  0.06094
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.418E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -13.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2226
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5946  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8326
   Biowin6 (MITI Non-Linear Model):   0.3906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6703
 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):  9.17E-008 Pa (6.88E-010 mm Hg)
  Log Koa (Koawin est  ): 18.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.7 
       Octanol/air (Koa) model:  7.38E+005 
   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 =  69.7053 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.841 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    :  2173
      Log Koc:  3.337 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     190.836  days   
  Kb Half-Life at pH 7:       5.225  years  

  Total Ka (acid-catalyzed) at 25 deg C :  3.116E+018  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  7.305E+017  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.305 (BCF = 2018)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.537E+011  hours   (3.974E+010 days)
    Half-Life from Model Lake :  1.04E+013  hours   (4.335E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       3.04e-006       1.85         1000       
   Water     2.54            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  19.1            3.89e+004    0          
     Persistence Time: 1e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement