ChemSpider 2D Image | Tanomastat | C23H19ClO3S

Tanomastat

  • Molecular FormulaC23H19ClO3S
  • Average mass410.913 Da
  • Monoisotopic mass410.074341 Da
  • ChemSpider ID5293540

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1,1'-Biphenyl)-4-butanoic acid, 4'-chloro-γ-oxo-α-((phenylthio)methyl)-, (S)-
(1,1'-Biphenyl)-4-butanoic acid, 4'-chloro-γ-oxo-α-((phenylthio)methyl)-, (αS)-
(2S)-4-(4'-Chlor-4-biphenylyl)-4-oxo-2-[(phenylsulfanyl)methyl]butansäure [German] [ACD/IUPAC Name]
(2S)-4-(4'-Chloro-4-biphenylyl)-4-oxo-2-[(phenylsulfanyl)methyl]butanoic acid [ACD/IUPAC Name]
(2S)-4-(4'-Chlorobiphenyl-4-yl)-4-oxo-2-[(phenylsulfanyl)methyl]butanoic acid
(S)-3-[(4'-Chloro-4-biphenylyl)carbonyl]-2-[(phenylthio)methyl]propionic acid
(S)-4'-Chloro-g-oxo-a-[(phenylthio)methyl][1,1'-biphenyl]-4-butanoic acid
(S)-4'-Chloro-γ-oxo-α-((phenylthio)methyl)(1,1'-biphenyl)-4-butanoic acid
[1,1'-Biphenyl]-4-butanoic acid, 4'-chloro-γ-oxo-α-[(phenylthio)methyl]-, (αS)- [ACD/Index Name]
179545-77-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8007 [DBID]
AM1ZX94EXH [DBID]
D03802 [DBID]
UNII:AM1ZX94EXH [DBID]
UNII-AM1ZX94EXH [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: 620.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 328.8±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 113.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.36
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 439.18
    ACD/KOC (pH 5.5): 1017.08
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 8.14
    ACD/KOC (pH 7.4): 18.84
    Polar Surface Area: 80 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 307.7±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-012  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  0.04828
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029096 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 :   1.56E-014  atm-m3/mole
   Group Method:   1.41E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.845E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -12.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5771
   Biowin2 (Non-Linear Model)     :   0.0545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0503
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9076
 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):  7.8E-008 Pa (5.85E-010 mm Hg)
  Log Koa (Koawin est  ): 18.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.5 
       Octanol/air (Koa) model:  3.94E+005 
   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 =  33.1569 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.545E+004
      Log Koc:  4.816 

 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: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.417E+011  hours   (3.507E+010 days)
    Half-Life from Model Lake : 9.183E+012  hours   (3.826E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       1.4e-005        7.74         1000       
   Water     3.24            900          1000       
   Soil      48.5            1.8e+003     1000       
   Sediment  48.3            8.1e+003     0          
     Persistence Time: 3.39e+003 hr

    Click to predict properties on the Chemicalize site


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