ChemSpider 2D Image | Methyl (3bR,4aS)-2-methyl-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-3-carboxylate | C26H25N3O7

Methyl (3bR,4aS)-2-methyl-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-3-carboxylate

  • Molecular FormulaC26H25N3O7
  • Average mass491.493 Da
  • Monoisotopic mass491.169250 Da
  • ChemSpider ID8024175
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3bR,4aS)-2-Méthyl-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-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopropa[c]pyrrolo[3,2-e]indole-3-carboxylic acid, 1,4,4a,5,6,8-hexahydro-2-methyl-8-oxo-6-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-, methyl ester, (3bR,4aS)- [ACD/Index Name]
Methyl (3bR,4aS)-2-methyl-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-3-carboxylate [ACD/IUPAC Name]
Methyl-(3bR,4aS)-2-methyl-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-3-carboxylat [German] [ACD/IUPAC Name]
153925-97-4 [RN]
2-methyl,8,8a-cyclomethyl-4-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,4,6,7,8,8a-hexahydro-3,6-diaza-as-indacene-1-carboxylic acid methyl ester
Cyclopropa[c]pyrrolo[3,2-e]indole-7-carboxylicacid,1,2,4,5,8,8a-hexahydro-6-methyl-4-oxo-2-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-,methyl ester, (7bR,8aS)- (9CI)
methyl (1R,12S)-4-methyl-7-oxo-10-[(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl]-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
methyl 4-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-3-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 815.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 447.0±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 126.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.13
ACD/KOC (pH 5.5): 195.32
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.13
ACD/KOC (pH 7.4): 195.32
Polar Surface Area: 123 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 76.9±5.0 dyne/cm
Molar Volume: 326.9±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-015  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  7.708
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23984 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 :   1.26E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -23.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1712
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7152  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6090
   Biowin6 (MITI Non-Linear Model):   0.1059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9070
 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):  2.6E-010 Pa (1.95E-012 mm Hg)
  Log Koa (Koawin est  ): 25.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+004 
       Octanol/air (Koa) model:  1.12E+013 
   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 = 285.8326 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.943 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    :  3.385E+004
      Log Koc:  4.530 

 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 = 0.284 (BCF = 1.921)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+022  hours   (4.292E+020 days)
    Half-Life from Model Lake : 1.124E+023  hours   (4.683E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       3.89e-013       0.893        1000       
   Water     14.6            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.21e+003 hr




                    

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