ChemSpider 2D Image | INDIMITECAN | C25H21N3O6

INDIMITECAN

  • Molecular FormulaC25H21N3O6
  • Average mass459.451 Da
  • Monoisotopic mass459.143036 Da
  • ChemSpider ID9694185

More details:






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

5H-[1,3]Dioxolo[5,6]indeno[1,2-c]isoquinoline-5,12(6H)-dione, 6-[3-(1H-imidazol-1-yl)propyl]-2,3-dimethoxy- [ACD/Index Name]
6-[3-(1H-Imidazol-1-yl)propyl]-2,3-dimethoxy-5H-[1,3]dioxolo[5,6]indeno[1,2-c]isochinolin-5,12(6H)-dion [German] [ACD/IUPAC Name]
6-[3-(1H-Imidazol-1-yl)propyl]-2,3-diméthoxy-5H-[1,3]dioxolo[5,6]indéno[1,2-c]isoquinoléine-5,12(6H)-dione [French] [ACD/IUPAC Name]
6-[3-(1H-Imidazol-1-yl)propyl]-2,3-dimethoxy-5H-[1,3]dioxolo[5,6]indeno[1,2-c]isoquinoline-5,12(6H)-dione [ACD/IUPAC Name]
915360-05-3 [RN]
INDIMITECAN

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

V5T7S4HP8A [DBID]
UNII:V5T7S4HP8A [DBID]
UNII-V5T7S4HP8A [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 782.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±3.0 kJ/mol
Flash Point: 426.7±32.9 °C
Index of Refraction: 1.708
Molar Refractivity: 120.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 14.76
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 19.93
ACD/KOC (pH 7.4): 273.87
Polar Surface Area: 92 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 308.6±7.0 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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-016  (Modified Grain method)
    Subcooled liquid VP: 5.71E-013 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):  14.58
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019612 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.222E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -19.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2734
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8746  (months      )
   Biowin4 (Primary Survey Model) :   3.6765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5969
   Biowin6 (MITI Non-Linear Model):   0.2102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2808
 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):  7.61E-011 Pa (5.71E-013 mm Hg)
  Log Koa (Koawin est  ): 21.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E+004 
       Octanol/air (Koa) model:  2.26E+009 
   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 = 160.0028 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.802 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   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    :  2.117E+004
      Log Koc:  4.326 

 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 = 0.218 (BCF = 1.652)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.485E+018  hours   (1.035E+017 days)
    Half-Life from Model Lake : 2.711E+019  hours   (1.13E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.1e-008        0.0861       1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr




                    

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