ChemSpider 2D Image | N-[5-(2,5-Dichlorobenzyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide | C18H14Cl2N2O2S

N-[5-(2,5-Dichlorobenzyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide

  • Molecular FormulaC18H14Cl2N2O2S
  • Average mass393.287 Da
  • Monoisotopic mass392.015289 Da
  • ChemSpider ID1253501

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

Acetamide, N-[5-[(2,5-dichlorophenyl)methyl]-2-thiazolyl]-2-phenoxy- [ACD/Index Name]
N-[5-(2,5-Dichlorbenzyl)-1,3-thiazol-2-yl]-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-[5-(2,5-Dichlorobenzyl)-1,3-thiazol-2-yl]-2-phenoxyacetamide [ACD/IUPAC Name]
N-[5-(2,5-Dichlorobenzyl)-1,3-thiazol-2-yl]-2-phénoxyacétamide [French] [ACD/IUPAC Name]
292057-02-4 [RN]
MFCD01847660
N-(5-(2,5-dichlorobenzyl)thiazol-2-yl)-2-phenoxyacetamide
N-[5-(2,5-Dichloro-benzyl)-thiazol-2-yl]-2-phenoxy-acetamide
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide
N-{5-[(2,5-dichlorophenyl)methyl](1,3-thiazol-2-yl)}-2-phenoxyacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01453403 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.661
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6818.64
    ACD/KOC (pH 5.5): 19253.50
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 3949.44
    ACD/KOC (pH 7.4): 11151.87
    Polar Surface Area: 79 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 276.9±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.0199
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.595E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -12.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7203
   Biowin2 (Non-Linear Model)     :   0.6701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7517  (months      )
   Biowin4 (Primary Survey Model) :   3.1685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0560
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0948
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 18.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  1.2E+006 
   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 =  29.5260 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.347 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    :  6.675E+004
      Log Koc:  4.824 

 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 = 4.014 (BCF = 1.034e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.765E+011  hours   (7.352E+009 days)
    Half-Life from Model Lake : 1.925E+012  hours   (8.021E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       1.27e-005       8.7          1000       
   Water     2.13            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 5.41e+003 hr

    Click to predict properties on the Chemicalize site


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