ChemSpider 2D Image | 4-Amino-4,11-diethyl-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione | C23H23N3O4

4-Amino-4,11-diethyl-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

  • Molecular FormulaC23H23N3O4
  • Average mass405.446 Da
  • Monoisotopic mass405.168854 Da
  • ChemSpider ID115744

More details:

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

1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-amino-4,11-diethyl-9-methoxy-, (±)-
1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-amino-4,11-diethyl-9-methoxy- [ACD/Index Name]
4-Amino-4,11-diethyl-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]chinolin-3,14(4H,12H)-dion [German] [ACD/IUPAC Name]
4-Amino-4,11-diéthyl-9-méthoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoléine-3,14(4H,12H)-dione [French] [ACD/IUPAC Name]
4-Amino-4,11-diethyl-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione [ACD/IUPAC Name]
126266-02-2 [RN]
1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,4-amino-4,11-diethyl-9-methoxy-
7-Ethyl-10-methoxy-20-deoxyaminocamptothecin
Et-Me-Deoxyamino-C

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

Density: 1.4±0.1 g/cm3
Boiling Point: 765.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 416.6±32.9 °C
Index of Refraction: 1.693
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 3.97
ACD/KOC (pH 5.5): 59.53
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.64
ACD/KOC (pH 7.4): 279.38
Polar Surface Area: 95 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 290.0±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-014  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  426
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1824.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.138E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -17.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0953
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0685  (months      )
   Biowin4 (Primary Survey Model) :   3.5956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2622
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3605
 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):  3.48E-009 Pa (2.61E-011 mm Hg)
  Log Koa (Koawin est  ): 18.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  862 
       Octanol/air (Koa) model:  1.72E+006 
   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 = 196.0158 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 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    :  1.433E+005
      Log Koc:  5.156 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.707E+016  hours   (1.545E+015 days)
    Half-Life from Model Lake : 4.044E+017  hours   (1.685E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.15e-008       0.327        1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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