ChemSpider 2D Image | 3-Chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide | C11H10ClN3OS

3-Chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

  • Molecular FormulaC11H10ClN3OS
  • Average mass267.735 Da
  • Monoisotopic mass267.023315 Da
  • ChemSpider ID729796

More details:

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

3-Chlor-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3-Chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide [ACD/IUPAC Name]
3-Chloro-N-(5-éthyl-1,3,4-thiadiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
benzamide, 3-chloro-N-[(2E)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-
313648-40-7 [RN]
3-Chloro-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
3-Chloro-N-(5-ethyl-3H-[1,3,4]thiadiazol-2-ylidene)-benzamide
3-chloro-N-[(2E)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]benzamide
AC1LHBX5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/11705193 [DBID]
BAS 03212500 [DBID]
ZINC00362096 [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: 69.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 96.78
    ACD/KOC (pH 5.5): 918.24
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 92.53
    ACD/KOC (pH 7.4): 877.87
    Polar Surface Area: 83 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 189.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-009  (Modified Grain method)
    Subcooled liquid VP: 2.29E-007 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):  129.3
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -10.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7025
   Biowin2 (Non-Linear Model)     :   0.6130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0260
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7171
 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):  3.05E-005 Pa (2.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0983 
       Octanol/air (Koa) model:  5.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.78 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3794 E-12 cm3/molecule-sec
      Half-Life =     4.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.2
      Log Koc:  2.034 

 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 = 1.250 (BCF = 17.79)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.495E+009  hours   (1.039E+008 days)
    Half-Life from Model Lake : 2.722E+010  hours   (1.134E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.9e-005        108          1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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