ChemSpider 2D Image | (1aS,2aS,8aR)-5-Amino-2a-methoxy-1,6-dimethyl-3-methylene-1,1a,2,2a,3,8a-hexahydroazireno[2',3':4,5]pyrrolo[1,2-a]indole-4,7-dione | C15H17N3O3

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

  • Molecular FormulaC15H17N3O3
  • Average mass287.314 Da
  • Monoisotopic mass287.126984 Da
  • ChemSpider ID112377
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(1aS,2aS,8aR)-5-Amino-2a-methoxy-1,6-dimethyl-3-methylen-1,1a,2,2a,3,8a-hexahydroazireno[2',3':4,5]pyrrolo[1,2-a]indol-4,7-dion [German] [ACD/IUPAC Name]
(1aS,2aS,8aR)-5-Amino-2a-methoxy-1,6-dimethyl-3-methylene-1,1a,2,2a,3,8a-hexahydroazireno[2',3':4,5]pyrrolo[1,2-a]indole-4,7-dione [ACD/IUPAC Name]
(1aS,2aS,8aR)-5-Amino-2a-méthoxy-1,6-diméthyl-3-méthylène-1,1a,2,2a,3,8a-hexahydroaziréno[2',3':4,5]pyrrolo[1,2-a]indole-4,7-dione [French] [ACD/IUPAC Name]
Azirino[2',3':4,5]pyrrolo[1,2-a]indole-4,7-dione, 5-amino-1,1a,2,2a,3,8a-hexahydro-2a-methoxy-1,6-dimethyl-3-methylene-, (1aS,2aS,8aR)- [ACD/Index Name]
74148-46-2 [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-1,5-dimethyl-8-methylene-, (1aS-(1a-α,8a-α,8b-α))-
Mitomycin G

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

BRN 5984149 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 447.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.4±28.7 °C
Index of Refraction: 1.672
Molar Refractivity: 75.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.82
ACD/KOC (pH 5.5): 103.95
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.36
ACD/KOC (pH 7.4): 115.78
Polar Surface Area: 76 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 200.5±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  7.135e+004
       log Kow used: 0.37 (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 :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.881E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1636
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8133  (months      )
   Biowin4 (Primary Survey Model) :   2.6929  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0838
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9385
 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):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 13.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  13.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9898 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.888 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): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.34
      Log Koc:  1.239 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.452E+011  hours   (3.938E+010 days)
    Half-Life from Model Lake : 1.031E+013  hours   (4.296E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.53e-008       2.98         1000       
   Water     47.8            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement