ChemSpider 2D Image | (4S)-4-Ethyl-4-hydroxy-10-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione | C21H18N2O5

(4S)-4-Ethyl-4-hydroxy-10-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

  • Molecular FormulaC21H18N2O5
  • Average mass378.378 Da
  • Monoisotopic mass378.121582 Da
  • ChemSpider ID110207

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(4S)-4-Ethyl-4-hydroxy-10-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-10-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-10-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione [ACD/IUPAC Name]
1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 4-ethyl-4-hydroxy-10-methoxy-, (4S)- [ACD/Index Name]
39026-92-1 [RN]
(S)-4-ethyl-4-hydroxy-10-methoxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione
[39026-92-1] [RN]
{1H-Pyrano[3',} {4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione-,} 4-ethyl-4-hydroxy-10-methoxy-, (S)-
19685-10-0 [RN]
1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione-, 4-ethyl-4-hydroxy-10-methoxy-, (S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS127705 [DBID]
AIDS-127705 [DBID]
NCI60_001450 [DBID]
NSC 176323 [DBID]
NSC176323 [DBID]

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

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: 2.00
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.03
ACD/KOC (pH 5.5): 246.25
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.75
ACD/KOC (pH 7.4): 272.66
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    :  1806
      Log Koc:  3.257 

 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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