ChemSpider 2D Image | N-[5-(2-methoxyethylthio)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide | C13H13N3O4S2

N-[5-(2-methoxyethylthio)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide

  • Molecular FormulaC13H13N3O4S2
  • Average mass339.390 Da
  • Monoisotopic mass339.034760 Da
  • ChemSpider ID1658497

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

1,3-Benzodioxole-5-carboxamide, N-[5-[(2-methoxyethyl)thio]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(2-methoxyethylthio)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
N-{5-[(2-Methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1,3-benzodioxol-5-carboxamid [German] [ACD/IUPAC Name]
N-{5-[(2-Methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1,3-benzodioxole-5-carboxamide [ACD/IUPAC Name]
N-{5-[(2-Méthoxyéthyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-1,3-benzodioxole-5-carboxamide [French] [ACD/IUPAC Name]
2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[5-(2-methoxyethylthio)(1,3,4-thiadiazol-2-yl)]carboxamide
825598-48-9 [RN]
Benzo[1,3]dioxole-5-carboxylic acid [5-(2-methoxy-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-amide
MFCD06152312
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02865443 [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: 1.662
    Molar Refractivity: 83.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 33.90
    ACD/KOC (pH 5.5): 433.36
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.12
    ACD/KOC (pH 7.4): 410.56
    Polar Surface Area: 136 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 76.6±5.0 dyne/cm
    Molar Volume: 225.1±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  407.8
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7844e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -15.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2460
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0290
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8717
 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):  2.84E-007 Pa (2.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.5824 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 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    :  10
      Log Koc:  1.000 

 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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+014  hours   (9.191E+012 days)
    Half-Life from Model Lake : 2.406E+015  hours   (1.003E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.38e-008       0.961        1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

    Click to predict properties on the Chemicalize site


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