ChemSpider 2D Image | 2-{[3-(2-Chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(2-furylmethyl)acetamide | C15H12ClN3O2S2

2-{[3-(2-Chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(2-furylmethyl)acetamide

  • Molecular FormulaC15H12ClN3O2S2
  • Average mass365.858 Da
  • Monoisotopic mass365.005951 Da
  • ChemSpider ID2490149

More details:

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

2-{[3-(2-Chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(2-furylmethyl)acetamide [ACD/IUPAC Name]
2-{[3-(2-Chlorophényl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(2-furylméthyl)acétamide [French] [ACD/IUPAC Name]
2-{[3-(2-Chlorphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-(2-furylmethyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]thio]-N-(2-furanylmethyl)- [ACD/Index Name]
2-((3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl)thio)-N-(furan-2-ylmethyl)acetamide
2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
2-{[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]sulfanyl}-N-[(furan-2-yl)methyl]acetamide
2-{[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]thio}-N-(2-furylmethyl)acetamide
864919-50-6 [RN]

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

MLS000094515 [DBID]
SMR000030071 [DBID]
ZINC03007344 [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: 1.678
    Molar Refractivity: 92.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 212.11
    ACD/KOC (pH 5.5): 1610.48
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 212.11
    ACD/KOC (pH 7.4): 1610.48
    Polar Surface Area: 122 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 74.4±5.0 dyne/cm
    Molar Volume: 246.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  9.445
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.439E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -13.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6011
   Biowin2 (Non-Linear Model)     :   0.1808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1299  (months      )
   Biowin4 (Primary Survey Model) :   3.3600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1922
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7834
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  1.18E+004 
   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 = 117.1187 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.887E+004
      Log Koc:  4.689 

 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 = 1.753 (BCF = 56.63)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+012  hours   (5.914E+010 days)
    Half-Life from Model Lake : 1.548E+013  hours   (6.452E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       3.38e-006       2.19         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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