ChemSpider 2D Image | cositecan | C25H28N2O4Si

cositecan

  • Molecular FormulaC25H28N2O4Si
  • Average mass448.586 Da
  • Monoisotopic mass448.181824 Da
  • ChemSpider ID130651
  • defined stereocentres - 1 of 1 defined stereocentres


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(4S)-4-Ethyl-4-hydroxy-11-[2-(trimethylsilyl)ethyl]-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-11-[2-(triméthylsilyl)éthyl]-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-11-[2-(trimethylsilyl)ethyl]-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-11-[2-(trimethylsilyl)ethyl]-, (4S)- [ACD/Index Name]
203923-89-1 [RN]
24R60NVC41
9037
cositecán [Spanish] [INN]
cositécan [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BNP1350 [DBID]
BNP 1350 [DBID]
DB 172 [DBID]
NCI60_038797 [DBID]
NSC710270 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 727.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 393.6±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 512.51
ACD/KOC (pH 5.5): 2444.25
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1073.84
ACD/KOC (pH 7.4): 5121.35
Polar Surface Area: 80 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 345.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-017  (Modified Grain method)
    Subcooled liquid VP: 1.46E-014 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):  6.491
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2158 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 :   1.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.392E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -14.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7890
   Biowin2 (Non-Linear Model)     :   0.9058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0069  (months      )
   Biowin4 (Primary Survey Model) :   3.4129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0366
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8649
 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):  1.95E-012 Pa (1.46E-014 mm Hg)
  Log Koa (Koawin est  ): 17.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+006 
       Octanol/air (Koa) model:  2.88E+004 
   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 = 220.6785 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   758.159973 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.177 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    :  4.045E+004
      Log Koc:  4.607 

 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 = 1.437 (BCF = 27.33)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+013  hours   (4.201E+011 days)
    Half-Life from Model Lake :   1.1E+014  hours   (4.583E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.00115         0.0352       1000       
   Water     17.7            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 1.46e+003 hr




                    

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