ChemSpider 2D Image | MFCD11975376 | C21H18N2O5

MFCD11975376

  • Molecular FormulaC21H18N2O5
  • Average mass378.378 Da
  • Monoisotopic mass378.121582 Da
  • ChemSpider ID87808
  • 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-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]chinolin-3,14(4H,12H)-dion [German] [ACD/IUPAC Name]
(4S)-4-Éthyl-4-hydroxy-9-méthoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoléine-3,14(4H,12H)-dione [French] [ACD/IUPAC Name]
(4S)-4-Ethyl-4-hydroxy-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione [ACD/IUPAC Name]
(S)-10-Methoxycamptothecin
19685-10-0 [RN]
1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-9-methoxy-, (4S)- [ACD/Index Name]
MFCD11975376
(S)-4-ethyl-4-hydroxy-9-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione
[19685-10-0] [RN]
10-Methoxycamptothecin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_000257 [DBID]
NSC 111533 [DBID]
NSC111533 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 773.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.1±3.0 kJ/mol
    Flash Point: 421.4±32.9 °C
    Index of Refraction: 1.723
    Molar Refractivity: 99.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 12.80
    ACD/KOC (pH 5.5): 206.84
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.82
    ACD/KOC (pH 7.4): 239.58
    Polar Surface Area: 89 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 77.5±5.0 dyne/cm
    Molar Volume: 252.0±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) =  -0.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  597.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  258.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.98E-016  (Modified Grain method)
        Subcooled liquid VP: 1.75E-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):  233.3
           log Kow used: -0.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  20440 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 :   1.65E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.063E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.07  (KowWin est)
      Log Kaw used:  -16.171  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.101
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8997
       Biowin2 (Non-Linear Model)     :   0.9928
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1787  (months      )
       Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3730
       Biowin6 (MITI Non-Linear Model):   0.0949
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4319
     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):  2.33E-011 Pa (1.75E-013 mm Hg)
      Log Koa (Koawin est  ): 16.101
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.29E+005 
           Octanol/air (Koa) model:  3.1E+003 
       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 = 133.0894 E-12 cm3/molecule-sec
          Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.964 Hrs
       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    :  1769
          Log Koc:  3.248 
    
     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: -0.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.902E+014  hours   (2.876E+013 days)
        Half-Life from Model Lake :  7.53E+015  hours   (3.137E+014 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       0.000169        0.355        1000       
       Water     48.9            1.44e+003    1000       
       Soil      51              2.88e+003    1000       
       Sediment  0.0959          1.3e+004     0          
         Persistence Time: 1.18e+003 hr
    
    
    
    
                        

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