ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide | C12H13N3O4S

3,4,5-Trimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide

  • Molecular FormulaC12H13N3O4S
  • Average mass295.314 Da
  • Monoisotopic mass295.062683 Da
  • ChemSpider ID2066999

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

3,4,5-Trimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(1,3,4-thiadiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
benzamide, 3,4,5-trimethoxy-N-[(2E)-1,3,4-thiadiazol-2(3H)-ylidene]-
Benzamide, 3,4,5-trimethoxy-N-1,3,4-thiadiazol-2-yl- [ACD/Index Name]
175237-61-3 [RN]
3,4,5-Trimethoxy-N-(3H-[1,3,4]thiadiazol-2-ylidene)-benzamide
3,4,5-trimethoxy-N-[(2E)-1,3,4-thiadiazol-2(3H)-ylidene]benzamide
3,4,5-trimethoxy-N-[1,3,4]thiadiazol-2-yl-benzamide
3,4,5-trimethoxy-N-1,3,4-thiadiazol-2-ylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033790 [DBID]
MLS000105133 [DBID]
SMR000055062 [DBID]
ZINC03958974 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.59
    ACD/KOC (pH 5.5): 103.51
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.26
    ACD/KOC (pH 7.4): 96.25
    Polar Surface Area: 111 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 216.2±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-010  (Modified Grain method)
    Subcooled liquid VP: 4.27E-008 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):  6432
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  796.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -14.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2128
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5718
   Biowin6 (MITI Non-Linear Model):   0.3258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2772
 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):  5.69E-006 Pa (4.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.527 
       Octanol/air (Koa) model:  188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4153 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.26
      Log Koc:  1.547 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+013  hours   (5.727E+011 days)
    Half-Life from Model Lake : 1.499E+014  hours   (6.248E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.98e-008       2.75         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

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