ChemSpider 2D Image | 3,4,5-Triethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide | C16H21N3O4S

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

  • Molecular FormulaC16H21N3O4S
  • Average mass351.421 Da
  • Monoisotopic mass351.125275 Da
  • ChemSpider ID872209

More details:






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

3,4,5-Triethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-(5-méthyl-1,3,4-thiadiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
3,4,5-Triethoxy-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-benzamide
3,4,5-Triethoxy-N-(5-methyl-3H-[1,3,4]thiadiazol-2-ylidene)-benzamide
3,4,5-triethoxy-N-[(2Z)-5-methyl-1,3,4-thiadiazol-2(3H)-ylidene]benzamide
346727-22-8 [RN]
C16H21N3O4S
MFCD01835153
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033743 [DBID]
MLS000100663 [DBID]
SMR000015564 [DBID]
ZINC00669591 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.68
ACD/KOC (pH 5.5): 641.75
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.04
ACD/KOC (pH 7.4): 601.98
Polar Surface Area: 111 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 282.0±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  56.21
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -14.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2408
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1192  (months      )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5864
   Biowin6 (MITI Non-Linear Model):   0.2950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0789
 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):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (Koawin est  ): 16.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  7.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8251 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  358.3
      Log Koc:  2.554 

 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 = 1.134 (BCF = 13.6)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.807E+012  hours   (2.42E+011 days)
    Half-Life from Model Lake : 6.335E+013  hours   (2.64E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       5.49e-007       2.43         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr




                    

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