ChemSpider 2D Image | Methyl ({5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetate | C12H10ClN3O3S2

Methyl ({5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetate

  • Molecular FormulaC12H10ClN3O3S2
  • Average mass343.809 Da
  • Monoisotopic mass342.985199 Da
  • ChemSpider ID2882392

More details:

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

({5-[(4-Chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]thio]-, methyl ester [ACD/Index Name]
Methyl ({5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetate [ACD/IUPAC Name]
Methyl-({5-[(4-chlorbenzoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetat [German] [ACD/IUPAC Name]
methyl ({5-[(4-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl}thio)acetate

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: 1.654
Molar Refractivity: 82.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.30
ACD/KOC (pH 5.5): 1227.98
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 131.18
ACD/KOC (pH 7.4): 1108.67
Polar Surface Area: 135 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 224.2±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-011  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  110.7
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.726E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -15.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7858
   Biowin2 (Non-Linear Model)     :   0.9469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2486
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3975
 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):  4.89E-007 Pa (3.67E-009 mm Hg)
  Log Koa (Koawin est  ): 17.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13 
       Octanol/air (Koa) model:  4.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4264 E-12 cm3/molecule-sec
      Half-Life =     2.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.96
      Log Koc:  1.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.910 (BCF = 8.122)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.965E+013  hours   (2.485E+012 days)
    Half-Life from Model Lake : 6.507E+014  hours   (2.711E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       6.22e-008       58           1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement