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Search term: MF = 'C_{17}H_{13}ClN_{2}OS'
ChemSpider 2D Image | N-(4-Biphenyl-4-yl-thiazol-2-yl)-2-chloro-acetamide | C17H13ClN2OS

N-(4-Biphenyl-4-yl-thiazol-2-yl)-2-chloro-acetamide

  • Molecular FormulaC17H13ClN2OS
  • Average mass328.816 Da
  • Monoisotopic mass328.043701 Da
  • ChemSpider ID1781166

More details:

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

Acetamide, N-(4-[1,1'-biphenyl]-4-yl-2-thiazolyl)-2-chloro- [ACD/Index Name]
N-(4-Biphenyl-4-yl-thiazol-2-yl)-2-chloro-acetamide
N-[4-(4-Biphenylyl)-1,3-thiazol-2-yl]-2-chloracetamid [German] [ACD/IUPAC Name]
N-[4-(4-Biphenylyl)-1,3-thiazol-2-yl]-2-chloroacetamide [ACD/IUPAC Name]
N-[4-(4-Biphénylyl)-1,3-thiazol-2-yl]-2-chloroacétamide [French] [ACD/IUPAC Name]
N-[4-(Biphenyl-4-yl)-1,3-thiazol-2-yl]-2-chloroacetamide
[726153-55-5] [RN]
2-chloro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
726153-55-5 [RN]
MFCD03692485 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03268061 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.658
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 884.64
    ACD/KOC (pH 5.5): 4443.56
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 301.86
    ACD/KOC (pH 7.4): 1516.25
    Polar Surface Area: 70 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 247.2±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.4842
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47111 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -12.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8179
   Biowin2 (Non-Linear Model)     :   0.7265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0068
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4566
 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):  2.67E-007 Pa (2E-009 mm Hg)
  Log Koa (Koawin est  ): 17.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3457 E-12 cm3/molecule-sec
      Half-Life =     1.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.473 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    :  5.697E+004
      Log Koc:  4.756 

 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 = 3.118 (BCF = 1311)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+011  hours   (4.851E+009 days)
    Half-Life from Model Lake :  1.27E+012  hours   (5.291E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       3.85e-005       34.9         1000       
   Water     8.33            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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