ChemSpider 2D Image | INDOTECAN | C26H26N2O7

INDOTECAN

  • Molecular FormulaC26H26N2O7
  • Average mass478.494 Da
  • Monoisotopic mass478.174011 Da
  • ChemSpider ID9707843

More details:

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

2,3-Dimethoxy-6-[3-(4-morpholinyl)propyl]-5H-[1,3]dioxolo[5,6]indeno[1,2-c]isochinolin-5,12(6H)-dion [German] [ACD/IUPAC Name]
2,3-Diméthoxy-6-[3-(4-morpholinyl)propyl]-5H-[1,3]dioxolo[5,6]indéno[1,2-c]isoquinoléine-5,12(6H)-dione [French] [ACD/IUPAC Name]
2,3-Dimethoxy-6-[3-(4-morpholinyl)propyl]-5H-[1,3]dioxolo[5,6]indeno[1,2-c]isoquinoline-5,12(6H)-dione [ACD/IUPAC Name]
2,3-dimethoxy-6-[3-(morpholin-4-yl)propyl]-5H-[1,3]dioxolo[5,6]indeno[1,2-c]isoquinoline-5,12(6H)-dione
5H-[1,3]Dioxolo[5,6]indeno[1,2-c]isoquinoline-5,12(6H)-dione, 2,3-dimethoxy-6-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
915303-09-2 [RN]
BTA69L5M8D
INDOTECAN
15,16-dimethoxy-20-(3-morpholin-4-ylpropyl)-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
3-[(Morpholine)-1-propyl]-5,6-dihydro-2,3-dimethoxy-8,9-meth ylenedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 731.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.8±3.0 kJ/mol
    Flash Point: 396.2±32.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 124.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.39
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 17.17
    ACD/KOC (pH 7.4): 230.31
    Polar Surface Area: 87 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 70.1±5.0 dyne/cm
    Molar Volume: 329.9±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-014  (Modified Grain method)
    Subcooled liquid VP: 1.4E-011 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):  55.19
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.78 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.064E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -22.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2320
   Biowin2 (Non-Linear Model)     :   0.0199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6163  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3143
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2420
 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):  1.87E-009 Pa (1.4E-011 mm Hg)
  Log Koa (Koawin est  ): 22.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+003 
       Octanol/air (Koa) model:  4.03E+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 = 215.5152 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  563.3
      Log Koc:  2.751 

 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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+021  hours   (4.308E+019 days)
    Half-Life from Model Lake : 1.128E+022  hours   (4.7E+020 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       1.34e-012       0.57         1000       
   Water     53.3            4.32e+003    1000       
   Soil      46.6            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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