ChemSpider 2D Image | {3-[(4-CHLOROPHENYL)SULFANYL]-4-ACETAMIDO-2-METHYLINDOL-1-YL}ACETIC ACID | C19H17ClN2O3S

{3-[(4-CHLOROPHENYL)SULFANYL]-4-ACETAMIDO-2-METHYLINDOL-1-YL}ACETIC ACID

  • Molecular FormulaC19H17ClN2O3S
  • Average mass388.868 Da
  • Monoisotopic mass388.064850 Da
  • ChemSpider ID9467177

More details:

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

{3-[(4-CHLOROPHENYL)SULFANYL]-4-ACETAMIDO-2-METHYLINDOL-1-YL}ACETIC ACID
{4-Acetamido-3-[(4-chlorophenyl)sulfanyl]-2-methyl-1H-indol-1-yl}acetic acid [ACD/IUPAC Name]
{4-Acetamido-3-[(4-chlorphenyl)sulfanyl]-2-methyl-1H-indol-1-yl}essigsäure [German] [ACD/IUPAC Name]
1H-Indole-1-acetic acid, 4-(acetylamino)-3-[(4-chlorophenyl)thio]-2-methyl- [ACD/Index Name]
2-[4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
2-{3-[(4-CHLOROPHENYL)SULFANYL]-4-ACETAMIDO-2-METHYL-1H-INDOL-1-YL}ACETIC ACID
802904-66-1 [RN]
Acide {4-acétamido-3-[(4-chlorophényl)sulfanyl]-2-méthyl-1H-indol-1-yl}acétique [French] [ACD/IUPAC Name]
AZD1981 [Trade name]
[4-Acetylamino-3-(4-chlorophenylsulfanyl)-2-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2AD53WQ2CX [DBID]
PubChem Substance ID 329825761 [DBID]
UNII:2AD53WQ2CX [DBID]
UNII-2AD53WQ2CX [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AZD1981 is a potent and selective CRTh2 antagonist; displaces radio-labelled PGD2 from human recombinant DP2 with high potency (pIC50 = 8.4). MedChem Express
      AZD1981 is a potent and selective CRTh2 antagonist; displaces radio-labelled PGD2 from human recombinant DP2 with high potency (pIC50 = 8.4).; IC50 value:; Target: GPR44 antagonist; in vitro: AZD1981 produced a concentration-dependent displacement of the [3H]PGD2-specific binding with a mean pIC50 of 8.4 ? 0.1 (n = 25, geometric mean IC50 of 4 nM). MedChem Express HY-15950
      CRTH2 (GPR44) MedChem Express HY-15950
      Immunology/Inflammation MedChem Express HY-15950
      Immunology/Inflammation; MedChem Express HY-15950

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

Density: 1.4±0.1 g/cm3
Boiling Point: 676.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.4±3.0 kJ/mol
Flash Point: 363.1±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 67.73
ACD/KOC (pH 5.5): 285.82
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 4.99
Polar Surface Area: 97 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 282.3±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-013  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  2.472
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1283 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 :   7.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -16.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7175
   Biowin2 (Non-Linear Model)     :   0.3504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3688  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0180
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0407
 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):  5.63E-009 Pa (4.22E-011 mm Hg)
  Log Koa (Koawin est  ): 20.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  533 
       Octanol/air (Koa) model:  3.93E+007 
   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 = 205.1288 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  4.312E+004
      Log Koc:  4.635 

 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: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.505E+015  hours   (6.272E+013 days)
    Half-Life from Model Lake : 1.642E+016  hours   (6.842E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       2.15e-007       1.25         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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