ChemSpider 2D Image | 3,4,5-Trimethoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide | C18H16N4O6S

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

  • Molecular FormulaC18H16N4O6S
  • Average mass416.408 Da
  • Monoisotopic mass416.079041 Da
  • ChemSpider ID1409235

More details:

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

3,4,5-Trimethoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-[5-(3-nitrophényl)-1,3,4-thiadiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
3,4,5-trimethoxy-N-[(2E)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2(3H)-ylidene]benzamide
3,4,5-Trimethoxy-N-[5-(3-nitro-phenyl)-[1,3,4]thiadiazol-2-yl]-benzamide
312525-30-7 [RN]
4636-87-7 [RN]
AC1LXDYD
AGN-PC-0K982Y
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-758/13468008 [DBID]
EU-0070144 [DBID]
ZINC02148749 [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: 1.647
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 3.83
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.20
    ACD/KOC (pH 5.5): 809.54
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 70.61
    ACD/KOC (pH 7.4): 704.00
    Polar Surface Area: 157 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 293.4±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-015  (Modified Grain method)
    Subcooled liquid VP: 4.48E-012 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):  21.64
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -18.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8501
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8808  (months      )
   Biowin4 (Primary Survey Model) :   3.5754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0486
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2231
 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):  5.97E-010 Pa (4.48E-012 mm Hg)
  Log Koa (Koawin est  ): 19.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E+003 
       Octanol/air (Koa) model:  2.36E+007 
   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 =  89.9537 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.427 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    :  1536
      Log Koc:  3.186 

 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 = 0.796 (BCF = 6.247)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.382E+016  hours   (2.242E+015 days)
    Half-Life from Model Lake : 5.871E+017  hours   (2.446E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       6.58e-008       2.85         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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