ChemSpider 2D Image | Sipoglitazar | C25H25N3O4S

Sipoglitazar

  • Molecular FormulaC25H25N3O4S
  • Average mass463.549 Da
  • Monoisotopic mass463.156586 Da
  • ChemSpider ID8001399

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

1H-Pyrazole-4-propanoic acid, 3-ethoxy-1-[[4-[(2-phenyl-4-thiazolyl)methoxy]phenyl]methyl]- [ACD/Index Name]
3-(3-Ethoxy-1-{4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]benzyl}-1H-pyrazol-4-yl)propanoic acid [ACD/IUPAC Name]
3-(3-Ethoxy-1-{4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]benzyl}-1H-pyrazol-4-yl)propansäure [German] [ACD/IUPAC Name]
342026-92-0 [RN]
40O898CJZB
Acide 3-(3-éthoxy-1-{4-[(2-phényl-1,3-thiazol-4-yl)méthoxy]benzyl}-1H-pyrazol-4-yl)propanoïque [French] [ACD/IUPAC Name]
sipoglitazar [Spanish] [INN]
sipoglitazar [French] [INN]
Sipoglitazar [INN]
sipoglitazarum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8610 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 690.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.3±3.0 kJ/mol
    Flash Point: 371.4±34.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 129.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 74.68
    ACD/KOC (pH 5.5): 372.36
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 1.18
    ACD/KOC (pH 7.4): 5.91
    Polar Surface Area: 115 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 362.0±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-014  (Modified Grain method)
    Subcooled liquid VP: 8.14E-012 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):  0.01583
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020735 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 :   1.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.279E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -16.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0461
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0728
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3833
 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):  1.09E-009 Pa (8.14E-012 mm Hg)
  Log Koa (Koawin est  ): 22.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E+003 
       Octanol/air (Koa) model:  6.55E+009 
   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 = 124.7854 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 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    :  1.522E+005
      Log Koc:  5.182 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.877E+014  hours   (3.699E+013 days)
    Half-Life from Model Lake : 9.684E+015  hours   (4.035E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       1.16e-006       2.06         1000       
   Water     2.74            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  51.2            8.1e+003     0          
     Persistence Time: 3.57e+003 hr

    Click to predict properties on the Chemicalize site


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