Found 949 results

Search term: MF = 'C_{12}H_{10}Cl_{2}N_{2}O_{2}S'
ChemSpider 2D Image | 3,4-dichloro-N-(5-ethyl-4-oxo-5H-1,3-thiazol-2-yl)benzamide | C12H10Cl2N2O2S

3,4-dichloro-N-(5-ethyl-4-oxo-5H-1,3-thiazol-2-yl)benzamide

  • Molecular FormulaC12H10Cl2N2O2S
  • Average mass317.191 Da
  • Monoisotopic mass315.984009 Da
  • ChemSpider ID2179123

More details:

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

3,4-Dichlor-N-(5-ethyl-4-oxo-4,5-dihydro-1,3-thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3,4-Dichloro-N-(5-ethyl-4-oxo-4,5-dihydro-1,3-thiazol-2-yl)benzamide [ACD/IUPAC Name]
3,4-Dichloro-N-(5-éthyl-4-oxo-4,5-dihydro-1,3-thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
3,4-dichloro-N-(5-ethyl-4-oxo-5H-1,3-thiazol-2-yl)benzamide
Benzamide, 3,4-dichloro-N-(5-ethyl-4,5-dihydro-4-oxo-2-thiazolyl)- [ACD/Index Name]
(3,4-dichlorophenyl)-N-(5-ethyl-4-oxo(1,3-thiazolin-2-yl))carboxamide
3,4-dichloro-N-(5-ethyl-4-oxo-1,3-thiazol-2-yl)benzamide
378200-17-0 [RN]

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

MLS000111274 [DBID]
SMR000107200 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 71.48
    ACD/KOC (pH 5.5): 721.85
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 10.34
    ACD/KOC (pH 7.4): 104.39
    Polar Surface Area: 84 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 205.1±7.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-010  (Modified Grain method)
    Subcooled liquid VP: 3.05E-008 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):  10.42
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -9.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4418
   Biowin2 (Non-Linear Model)     :   0.0555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0308  (months      )
   Biowin4 (Primary Survey Model) :   3.2649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0056
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8368
 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):  4.07E-006 Pa (3.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  7.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.3089 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+004
      Log Koc:  4.089 

 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 = 1.978 (BCF = 95.11)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.057E+008  hours   (1.691E+007 days)
    Half-Life from Model Lake : 4.426E+009  hours   (1.844E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.000515        12.6         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.757           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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