ChemSpider 2D Image | Sarpogrelate | C24H31NO6

Sarpogrelate

  • Molecular FormulaC24H31NO6
  • Average mass429.506 Da
  • Monoisotopic mass429.215149 Da
  • ChemSpider ID4976

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

125926-17-2 [RN]
19P708E787
4-{[1-(Dimethylamino)-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}-2-propanyl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[1-(Dimethylamino)-3-{2-[2-(3-methoxyphenyl)ethyl]phenoxy}-2-propanyl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[1-(diméthylamino)-3-{2-[2-(3-méthoxyphényl)éthyl]phénoxy}-2-propanyl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[2-(dimethylamino)-1-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]ethyl] ester [ACD/Index Name]
Sarpogrelate [INN]
UNII:19P708E787
(±)-2-(Dimethylamino)-1-((o-(m-methoxyphenethyl)phenoxy)methyl)ethyl Hydrogen Succinate
4-((1-(dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-yl)oxy)-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6611 [DBID]
MCI-9042 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 585.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 308.1±30.1 °C
    Index of Refraction: 1.551
    Molar Refractivity: 117.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 1.61
    ACD/KOC (pH 5.5): 9.55
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 1.45
    ACD/KOC (pH 7.4): 8.57
    Polar Surface Area: 85 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 368.7±3.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-014  (Modified Grain method)
    Subcooled liquid VP: 3.59E-011 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):  1.955
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7404 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-017  atm-m3/mole
   Group Method:   7.22E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.481E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -14.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2341  (months      )
   Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3674
   Biowin6 (MITI Non-Linear Model):   0.1092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8317
 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):  4.79E-009 Pa (3.59E-011 mm Hg)
  Log Koa (Koawin est  ): 15.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  627 
       Octanol/air (Koa) model:  1.65E+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 = 175.4155 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 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    :  6452
      Log Koc:  3.810 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.681E+013  hours   (7.003E+011 days)
    Half-Life from Model Lake : 1.833E+014  hours   (7.639E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.88e-005       1.46         1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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