ChemSpider 2D Image | Rebamipide | C19H15ClN2O4

Rebamipide

  • Molecular FormulaC19H15ClN2O4
  • Average mass370.786 Da
  • Monoisotopic mass370.072021 Da
  • ChemSpider ID4866

More details:






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

(±)-a-(p-Chlorobenzamido)-1,2-dihydro-2-oxo-4-quinolinepropionic acid
2-(4-Chlorobenzamido)-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid
2-(4-Chlorobenzoylamino)-3-[2(1H)-quinolinon-4-yl]propionic acid
4-Quinolinepropanoic acid, α-[(4-chlorobenzoyl)amino]-1,2-dihydro-2-oxo- [ACD/Index Name]
4-quinolinepropanoic acid, α-[(4-chlorobenzoyl)amino]-2-hydroxy-
90098-04-7 [RN]
a-[(4-Chlorobenzoyl)amino]-1,2-dihydro-2-oxo-4-quinolinepropanoic acid
LR583V32ZR
Mucosta [Trade name]
N-(4-Chlorbenzoyl)-3-(2-oxo-1,2-dihydro-4-chinolinyl)alanin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6454 [DBID]
1NN7A18D2G [DBID]
CCRIS 3585 [DBID]
CCRIS 4693 [DBID]
D01121 [DBID]
KBio3_002880 [DBID]
OPC 12759 [DBID]
OPC-12759 [DBID]
OPC-759 [DBID]
SPBio_000137 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 695.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.9±3.0 kJ/mol
    Flash Point: 374.1±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.04
    ACD/LogD (pH 7.4): -1.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 96 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 265.8±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) =  2.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  641.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  278.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.3E-015  (Modified Grain method)
        Subcooled liquid VP: 5.91E-012 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):  30.48
           log Kow used: 2.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  175.07 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.58E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.489E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.55  (KowWin est)
      Log Kaw used:  -15.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.740
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8816
       Biowin2 (Non-Linear Model)     :   0.8524
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4293  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9439  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1203
       Biowin6 (MITI Non-Linear Model):   0.0152
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4920
     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):  7.88E-010 Pa (5.91E-012 mm Hg)
      Log Koa (Koawin est  ): 17.740
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.81E+003 
           Octanol/air (Koa) model:  1.35E+005 
       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 =  86.2769 E-12 cm3/molecule-sec
          Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.488 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       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    :  373.2
          Log Koc:  2.572 
    
     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: 2.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.135E+013  hours   (2.973E+012 days)
        Half-Life from Model Lake : 7.784E+014  hours   (3.243E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.14  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       3.86e-005       1.2          1000       
       Water     15.6            900          1000       
       Soil      84.3            1.8e+003     1000       
       Sediment  0.14            8.1e+003     0          
         Persistence Time: 1.67e+003 hr
    
    
    
    
                        

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