ChemSpider 2D Image | compound 5z [PMID: 8410981] | C21H16N2O6

compound 5z [PMID: 8410981]

  • Molecular FormulaC21H16N2O6
  • Average mass392.362 Da
  • Monoisotopic mass392.100830 Da
  • ChemSpider ID65334

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(7S)-7-Ethyl-7-hydroxy-10H-[1,3]dioxolo[4,5-g]pyrano[3',4':6,7]indolizino[1,2-b]chinolin-8,11(7H,13H)-dion [German] [ACD/IUPAC Name]
(7S)-7-Éthyl-7-hydroxy-10H-[1,3]dioxolo[4,5-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoléine-8,11(7H,13H)-dione [French] [ACD/IUPAC Name]
(7S)-7-Ethyl-7-hydroxy-10H-[1,3]dioxolo[4,5-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-8,11(7H,13H)-dione [ACD/IUPAC Name]
10H-1,3-Dioxolo(4,5-g)pyrano(3',4':6,7)indolizino(1,2-b)quinoline-8,11(7H,13H)-dione, 7-ethyl-7-hydroxy-, (7S)-
10H-1,3-Dioxolo[4,5-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-8,11(7H,13H)-dione, 7-ethyl-7-hydroxy-, (7S)- [ACD/Index Name]
compound 5z [PMID: 8410981]
10,11-(Methylenedioxy)-20(S)-camptothecin
10,11-CH2O2-Camptothecin
10,11-Methylenedioxy-20-(RS)-camptothecin
10,11-Methylenedioxy-20-camptothecin
More...

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

AIDS005221 [DBID]
AIDS-005221 [DBID]
NCI60_011589 [DBID]
NSC 634724 [DBID]
NSC634724 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 812.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.8±3.0 kJ/mol
Flash Point: 445.0±34.3 °C
Index of Refraction: 1.773
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.36
ACD/KOC (pH 5.5): 120.18
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.54
ACD/KOC (pH 7.4): 161.39
Polar Surface Area: 98 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 90.6±5.0 dyne/cm
Molar Volume: 238.7±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-017  (Modified Grain method)
    Subcooled liquid VP: 3.35E-014 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):  198.7
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3672.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.824E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -17.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0250
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0897  (months      )
   Biowin4 (Primary Survey Model) :   3.7168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5377
   Biowin6 (MITI Non-Linear Model):   0.2246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1989
 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):  4.47E-012 Pa (3.35E-014 mm Hg)
  Log Koa (Koawin est  ): 17.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E+005 
       Octanol/air (Koa) model:  1.51E+005 
   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 = 256.8601 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.982 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 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    :  774.1
      Log Koc:  2.889 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.579E+016  hours   (1.491E+015 days)
    Half-Life from Model Lake : 3.905E+017  hours   (1.627E+016 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       1.86e-005       0.303        1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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