ChemSpider 2D Image | (+)-duocarmycin SA | C25H23N3O7

(+)-duocarmycin SA

  • Molecular FormulaC25H23N3O7
  • Average mass477.466 Da
  • Monoisotopic mass477.153595 Da
  • ChemSpider ID103203

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-duocarmycin SA
(3bR,4aS)-8-Oxo-6-[(5,6,7-triméthoxy-1H-indol-2-yl)carbonyl]-1,4,4a,5,6,8-hexahydrocyclopropa[c]pyrrolo[3,2-e]indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
130288-24-3 [RN]
Cyclopropa[c]pyrrolo[3,2-e]indole-2-carboxylic acid, 1,4,4a,5,6,8-hexahydro-8-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-, methyl ester, (3bR,4aS)- [ACD/Index Name]
Methyl (3bR,4aS)-8-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,4,4a,5,6,8-hexahydrocyclopropa[c]pyrrolo[3,2-e]indole-2-carboxylate [ACD/IUPAC Name]
Methyl-(3bR,4aS)-8-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-1,4,4a,5,6,8-hexahydrocyclopropa[c]pyrrolo[3,2-e]indol-2-carboxylat [German] [ACD/IUPAC Name]
(+)-methyl 7-oxo-10-(5,6,7-trimethoxy-1H-2-indolylcarbonyl)-(1R,12S)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
(7BR)-1,2,4,5,8,8A-HEXAHYDRO-4-OXO-2-[(5,6,7-TRIMETHOXY-1H-INDOL-2-YL)CARBONYL]-CYCLOPROPA[C]PYRROLO[3,2-E]INDOLE-6-CARBOXYLIC ACID METHYL ESTER
1609242-21-8 [RN]
Antibiotic DC113
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio761-comp2 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 787.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 430.2±32.9 °C
Index of Refraction: 1.711
Molar Refractivity: 121.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.38
ACD/KOC (pH 5.5): 145.55
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.38
ACD/KOC (pH 7.4): 145.56
Polar Surface Area: 123 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 79.6±5.0 dyne/cm
Molar Volume: 311.3±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-015  (Modified Grain method)
    Subcooled liquid VP: 3.95E-012 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):  27.79
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7811 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -23.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1232
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8210  (months      )
   Biowin4 (Primary Survey Model) :   3.6489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6174
   Biowin6 (MITI Non-Linear Model):   0.1283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6307
 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):  5.27E-010 Pa (3.95E-012 mm Hg)
  Log Koa (Koawin est  ): 25.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E+003 
       Octanol/air (Koa) model:  3.48E+012 
   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 = 287.9066 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.749 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.006E+004
      Log Koc:  4.302 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.138 (BCF = 0.7279)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+022  hours   (4.676E+020 days)
    Half-Life from Model Lake : 1.224E+023  hours   (5.101E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       4.1e-013        0.887        1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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