ChemSpider 2D Image | indeglitazar | C19H19NO6S

indeglitazar

  • Molecular FormulaC19H19NO6S
  • Average mass389.422 Da
  • Monoisotopic mass389.093292 Da
  • ChemSpider ID9570046

More details:






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

1H-Indole-3-propanoic acid, 5-methoxy-1-[(4-methoxyphenyl)sulfonyl]- [ACD/Index Name]
3-{5-Methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid [ACD/IUPAC Name]
3-{5-Methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propansäure [German] [ACD/IUPAC Name]
835619-41-5 [RN]
9015
Acide 3-{5-méthoxy-1-[(4-méthoxyphényl)sulfonyl]-1H-indol-3-yl}propanoïque [French] [ACD/IUPAC Name]
indeglitazar [INN] [USAN]
indeglitazar [Spanish] [INN]
indéglitazar [French] [INN]
indeglitazarum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PPM-204 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 332.0±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 100.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 15.54
ACD/KOC (pH 5.5): 124.98
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.97
Polar Surface Area: 103 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 289.7±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-012  (Modified Grain method)
    Subcooled liquid VP: 5.18E-010 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):  4.801
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3304 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.337E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -15.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9533
   Biowin2 (Non-Linear Model)     :   0.9607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1855
   Biowin6 (MITI Non-Linear Model):   0.0258
 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):  6.91E-008 Pa (5.18E-010 mm Hg)
  Log Koa (Koawin est  ): 19.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.4 
       Octanol/air (Koa) model:  4.13E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.7871 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3348
      Log Koc:  3.525 

 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: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.202E+014  hours   (5.009E+012 days)
    Half-Life from Model Lake : 1.312E+015  hours   (5.465E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       1.96e-007       1.23         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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