ChemSpider 2D Image | (4S)-11-[Dimethyl(2-methyl-2-propanyl)silyl]-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione 6-oxide | C26H30N2O5Si

(4S)-11-[Dimethyl(2-methyl-2-propanyl)silyl]-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione 6-oxide

  • Molecular FormulaC26H30N2O5Si
  • Average mass478.612 Da
  • Monoisotopic mass478.192383 Da
  • ChemSpider ID9446556

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S) 6-Oxyde de 11-[diméthyl(2-méthyl-2-propanyl)silyl]-4-éthyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoléine-3,14(4H,12H)-dione [French] [ACD/IUPAC Name]
(4S)-11-[Dimethyl(2-methyl-2-propanyl)silyl]-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]chinolin-3,14(4H,12H)-dion-6-oxid [German] [ACD/IUPAC Name]
(4S)-11-[Dimethyl(2-methyl-2-propanyl)silyl]-4-ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione 6-oxide [ACD/IUPAC Name]
1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione, 11-[(1,1-dimethylethyl)dimethylsilyl]-4-ethyl-4-hydroxy-, 6-oxide, (4S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 746.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 405.5±35.7 °C
Index of Refraction: 1.629
Molar Refractivity: 131.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 302.56
ACD/KOC (pH 5.5): 2076.63
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 302.52
ACD/KOC (pH 7.4): 2076.34
Polar Surface Area: 92 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 370.0±7.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-018  (Modified Grain method)
    Subcooled liquid VP: 1.22E-015 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):  2.381
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.274 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.684E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5357
   Biowin2 (Non-Linear Model)     :   0.3828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8010  (months      )
   Biowin4 (Primary Survey Model) :   3.2833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0542
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2624
 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):  1.63E-013 Pa (1.22E-015 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5680 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 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    :  1.441E+005
      Log Koc:  5.159 

 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 = 1.652 (BCF = 44.86)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-019 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  3.48E+015  hours   (1.45E+014 days)
    Half-Life from Model Lake : 3.797E+016  hours   (1.582E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00231         0.376        1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.326           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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