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Search term: BZYWEINXXHJYOQ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3-(1,3-Benzoxazol-2-ylsulfanyl)-N-(2-bromophenyl)propanamide | C16H13BrN2O2S

3-(1,3-Benzoxazol-2-ylsulfanyl)-N-(2-bromophenyl)propanamide

  • Molecular FormulaC16H13BrN2O2S
  • Average mass377.256 Da
  • Monoisotopic mass375.988098 Da
  • ChemSpider ID1122896

More details:






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

3-(1,3-Benzoxazol-2-ylsulfanyl)-N-(2-bromophenyl)propanamide [ACD/IUPAC Name]
3-(1,3-Benzoxazol-2-ylsulfanyl)-N-(2-bromophényl)propanamide [French] [ACD/IUPAC Name]
3-(1,3-Benzoxazol-2-ylsulfanyl)-N-(2-bromphenyl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 3-(2-benzoxazolylthio)-N-(2-bromophenyl)- [ACD/Index Name]
3-(1,3-benzoxazol-2-ylthio)-N-(2-bromophenyl)propanamide
3-(Benzooxazol-2-ylsulfanyl)-N-(2-bromo-phenyl)-propionamide
MFCD02321038

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

ZINC01175114 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.700
    Molar Refractivity: 92.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 430.92
    ACD/KOC (pH 5.5): 2674.86
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 430.93
    ACD/KOC (pH 7.4): 2674.92
    Polar Surface Area: 80 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 68.7±5.0 dyne/cm
    Molar Volume: 239.8±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) =  3.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  521.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  222.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.85E-011  (Modified Grain method)
        Subcooled liquid VP: 7.66E-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):  2.141
           log Kow used: 3.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.998 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.87E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.356E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.86  (KowWin est)
      Log Kaw used:  -13.441  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.301
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6678
       Biowin2 (Non-Linear Model)     :   0.2083
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1753  (months      )
       Biowin4 (Primary Survey Model) :   3.3554  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0478
       Biowin6 (MITI Non-Linear Model):   0.0154
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4433
     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):  1.02E-006 Pa (7.66E-009 mm Hg)
      Log Koa (Koawin est  ): 17.301
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.94 
           Octanol/air (Koa) model:  4.91E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.991 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  90.8560 E-12 cm3/molecule-sec
          Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.413 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.438E+004
          Log Koc:  4.735 
    
     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 = 2.272 (BCF = 186.9)
           log Kow used: 3.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.282E+012  hours   (5.342E+010 days)
        Half-Life from Model Lake : 1.399E+013  hours   (5.828E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.11  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.83  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       7.15e-007       2.82         1000       
       Water     8.67            1.44e+003    1000       
       Soil      89.5            2.88e+003    1000       
       Sediment  1.84            1.3e+004     0          
         Persistence Time: 2.9e+003 hr
    
    
    
    
                        

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