ChemSpider 2D Image | Lidorestat anhydrous | C18H11F3N2O2S

Lidorestat anhydrous

  • Molecular FormulaC18H11F3N2O2S
  • Average mass376.352 Da
  • Monoisotopic mass376.049347 Da
  • ChemSpider ID138877

More details:






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

Lidorestat anhydrous [USAN]
{3-[(4,5,7-Trifluor-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}essigsäure [German] [ACD/IUPAC Name]
{3-[(4,5,7-Trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl}acetic acid [ACD/IUPAC Name]
1H-Indole-1-acetic acid, 3-[(4,5,7-trifluoro-2-benzothiazolyl)methyl]- [ACD/Index Name]
245116-90-9 [RN]
Acide {3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)méthyl]-1H-indol-1-yl}acétique [French] [ACD/IUPAC Name]
lidorestat [USAN]
R3734K0M7L
{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl}acetic acid
1H-INDOLE-1-ACETICACID, 3-[(4,5,7-TRIFLUORO-2-BENZOTHIAZOLYL)METHYL]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8162 [DBID]
IDD-000676-01 [DBID]
IDD-676 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 591.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 311.4±30.1 °C
    Index of Refraction: 1.682
    Molar Refractivity: 91.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 30.94
    ACD/KOC (pH 5.5): 174.28
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.91
    Polar Surface Area: 83 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 241.5±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) =  4.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  511.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
        Subcooled liquid VP: 1.37E-008 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):  0.2411
           log Kow used: 4.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.8368 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 :   1.38E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.444E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.14  (KowWin est)
      Log Kaw used:  -13.249  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.389
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -1.7342
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4364  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.6622  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1312
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3545
     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):  1.83E-006 Pa (1.37E-008 mm Hg)
      Log Koa (Koawin est  ): 17.389
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.64 
           Octanol/air (Koa) model:  6.01E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.983 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 202.1545 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.635 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.051E+005
          Log Koc:  5.484 
    
     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: 4.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.231E+011  hours   (3.429E+010 days)
        Half-Life from Model Lake : 8.979E+012  hours   (3.741E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              36.84  percent
        Total biodegradation:        0.37  percent
        Total sludge adsorption:    36.46  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       1.27         1000       
       Water     3.92            4.32e+003    1000       
       Soil      93.7            8.64e+003    1000       
       Sediment  2.42            3.89e+004    0          
         Persistence Time: 8.23e+003 hr
    
    
    
    
                        

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