ChemSpider 2D Image | [(1aS,8S,8aR,8bS)-6-Amino-5-formyl-8a-methoxy-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate | C15H16N4O6

[(1aS,8S,8aR,8bS)-6-Amino-5-formyl-8a-methoxy-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate

  • Molecular FormulaC15H16N4O6
  • Average mass348.311 Da
  • Monoisotopic mass348.106995 Da
  • ChemSpider ID2299930
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

[(1aS,8S,8aR,8bS)-6-Amino-5-formyl-8a-methoxy-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate [ACD/IUPAC Name]
[(1aS,8S,8aR,8bS)-6-Amino-5-formyl-8a-methoxy-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methylcarbamat [German] [ACD/IUPAC Name]
Azirino[2',3':3,4]pyrrolo[1,2-a]indole-5-carboxaldehyde, 6-amino-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,4,7,8,8a,8b-octahydro-8a-methoxy-4,7-dioxo-, (1aS,8S,8aR,8bS)- [ACD/Index Name]
Carbamate de [(1aS,8S,8aR,8bS)-6-amino-5-formyl-8a-méthoxy-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroaziréno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]méthyle [French] [ACD/IUPAC Name]
146376-40-1 [RN]
6-Demethyl-6-formylmitomycin C
Azirino(2',3':3,4)pyrrolo(1,2-a)indole-5-carboxaldehyde, 6-amino-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,4,7,8a,8b-octahydro-8a-methoxy-4,7-dioxo-, (1aS-1aα,8β,8aα,8bα)-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 704.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 379.5±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.36
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.49
Polar Surface Area: 164 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 86.4±5.0 dyne/cm
Molar Volume: 210.7±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) =  -2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-008 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):  5.975e+005
       log Kow used: -2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Aliphatic Amines
       Aziridines
       Esters
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.428E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.67  (KowWin est)
  Log Kaw used:  -25.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5307
   Biowin2 (Non-Linear Model)     :   0.5475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9334  (months      )
   Biowin4 (Primary Survey Model) :   3.3264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4370
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1921
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 23.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  3.05E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2823 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.165500 E-17 cm3/molecule-sec
      Half-Life =     0.983 Days (at 7E11 mol/cm3)
      Half-Life =     23.598 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.595E+024  hours   (1.081E+023 days)
    Half-Life from Model Lake : 2.831E+025  hours   (1.18E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.2e-019        2.73         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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