ChemSpider 2D Image | (4S)-4-Ethyl-4-hydroxy-6,12-dihydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,8,14(4H)-trione | C20H16N2O5

(4S)-4-Ethyl-4-hydroxy-6,12-dihydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,8,14(4H)-trione

  • Molecular FormulaC20H16N2O5
  • Average mass364.351 Da
  • Monoisotopic mass364.105927 Da
  • ChemSpider ID110205
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-4-Ethyl-4-hydroxy-6,12-dihydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]chinolin-3,8,14(4H)-trion [German] [ACD/IUPAC Name]
(4S)-4-Éthyl-4-hydroxy-6,12-dihydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoléine-3,8,14(4H)-trione [French] [ACD/IUPAC Name]
(4S)-4-Ethyl-4-hydroxy-6,12-dihydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,8,14(4H)-trione [ACD/IUPAC Name]
1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,8,14(4H)-trione, 4-ethyl-6,12-dihydro-4-hydroxy-, (4S)- [ACD/Index Name]
11-Hydroxycamptothecin
1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4,8-dihydroxy-, (S)-
68426-53-9 [RN]
6943-27-7 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 892.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.3±6.0 kJ/mol
Flash Point: 493.4±34.3 °C
Index of Refraction: 1.743
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.50
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.50
Polar Surface Area: 96 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 78.2±5.0 dyne/cm
Molar Volume: 231.0±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) =  -2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-016  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  1.551e+004
       log Kow used: -2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0405e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.10  (KowWin est)
  Log Kaw used:  -16.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9351
   Biowin2 (Non-Linear Model)     :   0.9718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4374
   Biowin6 (MITI Non-Linear Model):   0.0661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7700
 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):  2.27E-011 Pa (1.7E-013 mm Hg)
  Log Koa (Koawin est  ): 14.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+005 
       Octanol/air (Koa) model:  93.3 
   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 = 257.7892 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.874 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.880000 E-17 cm3/molecule-sec
      Half-Life =     0.105 Days (at 7E11 mol/cm3)
      Half-Life =      2.528 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    :  128.4
      Log Koc:  2.109 

 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: -2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.187E+015  hours   (9.113E+013 days)
    Half-Life from Model Lake : 2.386E+016  hours   (9.941E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.59e-005       0.714        1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr




                    

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