ChemSpider 2D Image | N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide | C19H18ClN3O4S

N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide

  • Molecular FormulaC19H18ClN3O4S
  • Average mass419.882 Da
  • Monoisotopic mass419.070648 Da
  • ChemSpider ID919100

More details:

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

Benzamide, N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxy- [ACD/Index Name]
N-[5-(4-Chlorbenzyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-[5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-yl]-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
448940-64-5 [RN]
MFCD02034155
N-[(2Z)-5-(4-chlorobenzyl)-1,3,4-thiadiazol-2(3H)-ylidene]-3,4,5-trimethoxybenzamide
N-[5-(4-Chloro-benzyl)-[1,3,4]thiadiazol-2-yl]-3,4,5-trimethoxy-benzamide
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
N-{5-[(4-chlorophenyl)methyl](1,3,4-thiadiazol-2-yl)}(3,4,5-trimethoxyphenyl)carboxamide

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

BAS 05023825 [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: 1.631
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 281.01
    ACD/KOC (pH 5.5): 1969.03
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 256.86
    ACD/KOC (pH 7.4): 1799.77
    Polar Surface Area: 111 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 307.6±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 4.89E-011 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):  3.785
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.795E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -15.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0258
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7613  (months      )
   Biowin4 (Primary Survey Model) :   3.4449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1763
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5331
 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):  6.52E-009 Pa (4.89E-011 mm Hg)
  Log Koa (Koawin est  ): 18.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  460 
       Octanol/air (Koa) model:  2.26E+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 =  92.2628 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 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    :  3897
      Log Koc:  3.591 

 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 = 1.810 (BCF = 64.63)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+014  hours   (1.035E+013 days)
    Half-Life from Model Lake :  2.71E+015  hours   (1.129E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       7.79e-007       2.78         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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