ChemSpider 2D Image | N-[5-(Methylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-5,6-dihydro-1,4-oxathiine-2-carboxamide | C14H13N3O2S3

N-[5-(Methylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-5,6-dihydro-1,4-oxathiine-2-carboxamide

  • Molecular FormulaC14H13N3O2S3
  • Average mass351.467 Da
  • Monoisotopic mass351.016998 Da
  • ChemSpider ID21362060

More details:

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

1,4-oxathiin-2-carboxamide, 5,6-dihydro-N-[(2Z)-5-(methylthio)-1,3,4-thiadiazol-2(3H)-ylidene]-3-phenyl-
1,4-Oxathiin-2-carboxamide, 5,6-dihydro-N-[5-(methylthio)-1,3,4-thiadiazol-2-yl]-3-phenyl- [ACD/Index Name]
N-[5-(Methylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-5,6-dihydro-1,4-oxathiin-2-carboxamid [German] [ACD/IUPAC Name]
N-[5-(Methylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-5,6-dihydro-1,4-oxathiine-2-carboxamide [ACD/IUPAC Name]
N-[5-(Méthylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phényl-5,6-dihydro-1,4-oxathiine-2-carboxamide [French] [ACD/IUPAC Name]
1010884-63-5 [RN]
3-Phenyl-5,6-dihydro-[1,4]oxathiine-2-carboxylic acid (5-methylsulfanyl-3H-[1,3,4]thiadiazol-2-ylidene)-amide
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
N-(5-methylthio(1,3,4-thiadiazol-2-yl))(5-phenyl(2,3-dihydro-1,4-oxathiin-6-yl))carboxamide
N-[(2Z)-5-(methylsulfanyl)-1,3,4-thiadiazol-2(3H)-ylidene]-3-phenyl-5,6-dihydro-1,4-oxathiine-2-carboxamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 505.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 259.2±32.9 °C
    Index of Refraction: 1.741
    Molar Refractivity: 94.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 125.36
    ACD/KOC (pH 5.5): 1105.31
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 125.36
    ACD/KOC (pH 7.4): 1105.31
    Polar Surface Area: 139 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 62.6±7.0 dyne/cm
    Molar Volume: 233.0±7.0 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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  142.1
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2200.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 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]:  3.287E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -15.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3610
   Biowin2 (Non-Linear Model)     :   0.0263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2510
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0003
 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):  2.41E-007 Pa (1.81E-009 mm Hg)
  Log Koa (Koawin est  ): 17.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  2.68E+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 = 153.5500 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.21E+004
      Log Koc:  4.964 

 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 = 0.770 (BCF = 5.893)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.031E+013  hours   (2.513E+012 days)
    Half-Life from Model Lake : 6.579E+014  hours   (2.741E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.37e-007       1.02         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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