ChemSpider 2D Image | 3,4-Diethoxy-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide | C16H21N3O4S2

3,4-Diethoxy-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide

  • Molecular FormulaC16H21N3O4S2
  • Average mass383.486 Da
  • Monoisotopic mass383.097351 Da
  • ChemSpider ID1658477

More details:

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

3,4-Diethoxy-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamid [German] [ACD/IUPAC Name]
3,4-Diethoxy-N-{5-[(2-methoxyethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide [ACD/IUPAC Name]
3,4-Diéthoxy-N-{5-[(2-méthoxyéthyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-diethoxy-N-[5-[(2-methoxyethyl)thio]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
(3,4-diethoxyphenyl)-N-[5-(2-methoxyethylthio)(1,3,4-thiadiazol-2-yl)]carboxamide
3,4-Diethoxy-N-[5-(2-methoxy-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-benzamide
3,4-diethoxy-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
3,4-diethoxy-N-{5-[(2-methoxyethyl)thio]-1,3,4-thiadiazol-2-yl}benzamide
825598-29-6 [RN]
MFCD06152235

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

ZINC02865422 [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: 1.594
    Molar Refractivity: 99.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 174.34
    ACD/KOC (pH 5.5): 1399.14
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 160.52
    ACD/KOC (pH 7.4): 1288.22
    Polar Surface Area: 136 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 60.4±5.0 dyne/cm
    Molar Volume: 292.5±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-012  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  45.65
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -16.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6916
   Biowin2 (Non-Linear Model)     :   0.7895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1726  (months      )
   Biowin4 (Primary Survey Model) :   3.6444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3134
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0541
 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):  5.24E-008 Pa (3.93E-010 mm Hg)
  Log Koa (Koawin est  ): 18.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.3 
       Octanol/air (Koa) model:  1.11E+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 =  63.3391 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.026 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    :  40.11
      Log Koc:  1.603 

 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 = 1.039 (BCF = 10.93)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+015  hours   (4.835E+013 days)
    Half-Life from Model Lake : 1.266E+016  hours   (5.275E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.35e-008       4.05         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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