ChemSpider 2D Image | (1aR,8aR,8bR)-6-Amino-8a-methoxy-5-methyl-8-methylene-1,1a,2,8,8a,8b-hexahydroazireno[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione | C14H15N3O3

(1aR,8aR,8bR)-6-Amino-8a-methoxy-5-methyl-8-methylene-1,1a,2,8,8a,8b-hexahydroazireno[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione

  • Molecular FormulaC14H15N3O3
  • Average mass273.287 Da
  • Monoisotopic mass273.111328 Da
  • ChemSpider ID112439

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1aR,8aR,8bR)-6-Amino-8a-methoxy-5-methyl-8-methylen-1,1a,2,8,8a,8b-hexahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-4,7-dion [German] [ACD/IUPAC Name]
(1aR,8aR,8bR)-6-Amino-8a-methoxy-5-methyl-8-methylene-1,1a,2,8,8a,8b-hexahydroazireno[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione [ACD/IUPAC Name]
(1aR,8aR,8bR)-6-Amino-8a-méthoxy-5-méthyl-8-méthylène-1,1a,2,8,8a,8b-hexahydroaziréno[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione [French] [ACD/IUPAC Name]
Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-8-methylene-, (1aR,8aR,8bR)- [ACD/Index Name]
(3S,3aS,7aR)-3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran [ACD/IUPAC Name]
1a-Demethylmitomycin G
74422-23-4 [RN]
Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-amino-8a-methoxy-5-methyl-8-methylene-, (1aS-(1a-α,8a-α,8b-α))-
Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-8-methylene-, (1aS-(1aα,8aα,8bα))-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 461.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.9±28.7 °C
Index of Refraction: 1.682
Molar Refractivity: 70.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.80
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 46.15
Polar Surface Area: 95 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 185.4±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-008  (Modified Grain method)
    Subcooled liquid VP: 2.81E-006 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):  1.301e+005
       log Kow used: 0.16 (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:
       Aliphatic Amines
       Aziridines
       Vinyl/Allyl Ethers
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (KowWin est)
  Log Kaw used:  -16.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2022
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1236  (months      )
   Biowin4 (Primary Survey Model) :   3.0444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2432
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6068
 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):  0.000375 Pa (2.81E-006 mm Hg)
  Log Koa (Koawin est  ): 16.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  5.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3419 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.85
      Log Koc:  1.141 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.368E+014  hours   (2.653E+013 days)
    Half-Life from Model Lake : 6.947E+015  hours   (2.894E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.41e-011       2.93         1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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