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ChemSpider 2D Image | 7-(1-Aziridinyl)-5,8-dioxo-1,2,3,4,5,8-hexahydrocyclopenta[b]indol-3-yl acetate | C15H14N2O4

7-(1-Aziridinyl)-5,8-dioxo-1,2,3,4,5,8-hexahydrocyclopenta[b]indol-3-yl acetate

  • Molecular FormulaC15H14N2O4
  • Average mass286.283 Da
  • Monoisotopic mass286.095367 Da
  • ChemSpider ID9273265

More details:






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

7-(1-Aziridinyl)-5,8-dioxo-1,2,3,4,5,8-hexahydrocyclopenta[b]indol-3-yl acetate [ACD/IUPAC Name]
7-(1-Aziridinyl)-5,8-dioxo-1,2,3,4,5,8-hexahydrocyclopenta[b]indol-3-yl-acetat [German] [ACD/IUPAC Name]
7-(aziridin-1-yl)-5,8-dioxo-1,2,3,4,5,8-hexahydrocyclopenta[b]indol-3-yl acetate
Acétate de 7-(1-aziridinyl)-5,8-dioxo-1,2,3,4,5,8-hexahydrocyclopenta[b]indol-3-yle [French] [ACD/IUPAC Name]
Cyclopent[b]indole-5,8-dione, 3-(acetyloxy)-7-(1-aziridinyl)-1,2,3,4-tetrahydro- [ACD/Index Name]
Acetic acid 7-aziridin-1-yl-5,8-dioxo-1,2,3,4,5,8-hexahydro-cyclopenta[b]indol-3-yl ester

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

Density: 1.5±0.1 g/cm3
Boiling Point: 540.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.5±30.1 °C
Index of Refraction: 1.672
Molar Refractivity: 71.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 67.29
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 67.29
Polar Surface Area: 79 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 189.9±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.37E-007 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):  9601
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8001.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.022E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -14.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6485
   Biowin2 (Non-Linear Model)     :   0.6156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3551
   Biowin6 (MITI Non-Linear Model):   0.1722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4525
 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):  8.49E-005 Pa (6.37E-007 mm Hg)
  Log Koa (Koawin est  ): 16.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  2.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.1064 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 Hrs
   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): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.35
      Log Koc:  1.795 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.463 (BCF = 0.3442)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.931E+013  hours   (8.046E+011 days)
    Half-Life from Model Lake : 2.107E+014  hours   (8.778E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.67e-009       1.82         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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