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Search term: MF = 'C_{20}H_{19}N_{3}OS_{2}'
ChemSpider 2D Image | (2E)-N-(5-{[(3-Methylbenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide | C20H19N3OS2

(2E)-N-(5-{[(3-Methylbenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide

  • Molecular FormulaC20H19N3OS2
  • Average mass381.514 Da
  • Monoisotopic mass381.096954 Da
  • ChemSpider ID881824

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(5-{[(3-Methylbenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-(5-{[(3-Methylbenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-(5-{[(3-Méthylbenzyl)sulfanyl]méthyl}-1,3,4-thiadiazol-2-yl)-3-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[5-[[[(3-methylphenyl)methyl]thio]methyl]-1,3,4-thiadiazol-2-yl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-(5-{[(3-methylbenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
(E)-N-[5-[(3-METHYLPHENYL)METHYLSULFANYLMETHYL]-1,3,4-THIADIAZOL-2-YL]-3-PHENYLPROP-2-ENAMIDE
310418-53-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(5-{[(3-Methylbenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-yl)-3-phenylacrylamide [ACD/IUPAC Name]

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

AN-758/13468024 [DBID]
ZINC00687930 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.702
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1594.03
    ACD/KOC (pH 5.5): 6822.24
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1579.95
    ACD/KOC (pH 7.4): 6761.96
    Polar Surface Area: 108 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 291.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-013  (Modified Grain method)
    Subcooled liquid VP: 7.19E-011 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):  1.201
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.192E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -14.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9588
   Biowin2 (Non-Linear Model)     :   0.9345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2490  (months      )
   Biowin4 (Primary Survey Model) :   3.4391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2798
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9060
 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):  9.59E-009 Pa (7.19E-011 mm Hg)
  Log Koa (Koawin est  ): 18.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  313 
       Octanol/air (Koa) model:  1.79E+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 =  51.3281 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  53.9881 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.501 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.377 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  6.545E+004
      Log Koc:  4.816 

 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 = 2.474 (BCF = 298)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.587E+013  hours   (1.078E+012 days)
    Half-Life from Model Lake : 2.822E+014  hours   (1.176E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       4.49e-006       4.2          1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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