ChemSpider 2D Image | GW 9578 | C26H34F2N2O3S

GW 9578

  • Molecular FormulaC26H34F2N2O3S
  • Average mass492.622 Da
  • Monoisotopic mass492.225830 Da
  • ChemSpider ID8045995

More details:

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

2-{[4-(2-{[(2,4-Difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropanoic acid [ACD/IUPAC Name]
2-{[4-(2-{[(2,4-Difluorphenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropansäure [German] [ACD/IUPAC Name]
247923-29-1 [RN]
Acide 2-{[4-(2-{[(2,4-difluorophényl)carbamoyl](heptyl)amino}éthyl)phényl]sulfanyl}-2-méthylpropanoïque [French] [ACD/IUPAC Name]
GW 9578
Propanoic acid, 2-[[4-[2-[[[(2,4-difluorophenyl)amino]carbonyl]heptylamino]ethyl]phenyl]thio]-2-methyl- [ACD/Index Name]
2-(2-(3-(2,4-difluorophenyl)-1-heptylureido)-2,3-dihydro-1H-inden-5-ylthio)-2-methylpropanoic acid
2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenylthio)-2-methylpropanoic acid
2-(4-{2-[3-(2,4-Difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenylsulfanyl)-2-methyl-propionic acid
2-(4-{2-[3-(2,4-Difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenylsulfanyl)-2-methyl-propionic acid(GW9578)

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

GW-9578 [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: 641.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 341.9±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 133.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 3909.61
ACD/KOC (pH 5.5): 4125.53
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 88.67
ACD/KOC (pH 7.4): 93.57
Polar Surface Area: 95 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 405.9±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) =  7.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-014  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  0.0002311
       log Kow used: 7.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00054114 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 :   2.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.832E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.66  (KowWin est)
  Log Kaw used:  -13.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0551
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6726  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1209
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4757
 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):  3.88E-009 Pa (2.91E-011 mm Hg)
  Log Koa (Koawin est  ): 21.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  773 
       Octanol/air (Koa) model:  9.27E+008 
   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 =  39.7194 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.231 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    :  3.125E+005
      Log Koc:  5.495 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.39E+012  hours   (1.829E+011 days)
    Half-Life from Model Lake : 4.789E+013  hours   (1.996E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       1.52e-005       6.46         1000       
   Water     0.602           4.32e+003    1000       
   Soil      52.8            8.64e+003    1000       
   Sediment  46.6            3.89e+004    0          
     Persistence Time: 1.49e+004 hr


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