ChemSpider 2D Image | 2-Chloro-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)benzoic acid | C12H10ClN3O3S2

2-Chloro-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)benzoic acid

  • Molecular FormulaC12H10ClN3O3S2
  • Average mass343.809 Da
  • Monoisotopic mass342.985199 Da
  • ChemSpider ID4965680

More details:

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

2-Chlor-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)benzoesäure [German] [ACD/IUPAC Name]
2-Chloro-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}amino)benzoic acid [ACD/IUPAC Name]
Acide 2-chloro-5-({2-[(5-méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]acétyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl]amino]- [ACD/Index Name]
2-chloro-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)benzoic acid
2-chloro-5-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
2-Chloro-5-[2-(5-methyl-[1,3,4]thiadiazol-2-ylsulfanyl)-acetylamino]-benzoic acid
356589-70-3 [RN]

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

BAS 10188760 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.688
    Molar Refractivity: 82.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.79
    ACD/LogD (pH 7.4): -0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 146 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 86.3±5.0 dyne/cm
    Molar Volume: 215.0±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-013  (Modified Grain method)
    Subcooled liquid VP: 2.59E-010 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):  582.1
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  679.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.305E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -17.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8431
   Biowin2 (Non-Linear Model)     :   0.8584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1916  (months      )
   Biowin4 (Primary Survey Model) :   3.3310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3146
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5006
 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):  3.45E-008 Pa (2.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.9 
       Octanol/air (Koa) model:  1.7E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8089 E-12 cm3/molecule-sec
      Half-Life =     1.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.82
      Log Koc:  1.611 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.731E+016  hours   (7.214E+014 days)
    Half-Life from Model Lake : 1.889E+017  hours   (7.87E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.61e-009       32.9         1000       
   Water     39.5            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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