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ChemSpider 2D Image | MFCD00829343 | C18H16N2O4S

MFCD00829343

  • Molecular FormulaC18H16N2O4S
  • Average mass356.396 Da
  • Monoisotopic mass356.083069 Da
  • ChemSpider ID287053

More details:






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

4-(2-(BENZOOXAZOL-2-YLSULFANYL)-ACETYLAMINO)-BENZOIC ACID ETHYL ESTER
4-{[2-(1,3-Benzoxazol-2-ylsulfanyl)acétyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2-benzoxazolylthio)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino}benzoate [ACD/IUPAC Name]
ethyl 4-{[2-(1,3-benzoxazol-2-ylthio)acetyl]amino}benzoate
Ethyl-4-{[(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
MFCD00829343
4-[2-(Benzooxazol-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
58915-09-6 [RN]
benzoic acid, 4-[[(2-benzoxazolylthio)acetyl]amino]-, ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3842/0163153 [DBID]
NSC288049 [DBID]
ZINC00632882 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 96.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 339.60
    ACD/KOC (pH 5.5): 2255.62
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 339.60
    ACD/KOC (pH 7.4): 2255.62
    Polar Surface Area: 107 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 64.8±5.0 dyne/cm
    Molar Volume: 261.9±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) =  3.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  540.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  231.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.53E-011  (Modified Grain method)
        Subcooled liquid VP: 2.55E-009 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):  3.465
           log Kow used: 3.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16.648 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.43E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.071E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.76  (KowWin est)
      Log Kaw used:  -15.233  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.993
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9622
       Biowin2 (Non-Linear Model)     :   0.9912
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4976  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7679  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2872
       Biowin6 (MITI Non-Linear Model):   0.0697
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3510
     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):  3.4E-007 Pa (2.55E-009 mm Hg)
      Log Koa (Koawin est  ): 18.993
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.82 
           Octanol/air (Koa) model:  2.42E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  69.1627 E-12 cm3/molecule-sec
          Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.856 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.541E+004
          Log Koc:  4.188 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.198 (BCF = 157.6)
           log Kow used: 3.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.729E+013  hours   (3.221E+012 days)
        Half-Life from Model Lake : 8.432E+014  hours   (3.513E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              20.42  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    20.18  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       5.59e-008       3.71         1000       
       Water     11.2            900          1000       
       Soil      87.2            1.8e+003     1000       
       Sediment  1.51            8.1e+003     0          
         Persistence Time: 1.86e+003 hr
    
    
    
    
                        

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