ChemSpider 2D Image | N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3,4,5-trimethoxybenzamide | C19H18ClN3O5S

N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3,4,5-trimethoxybenzamide

  • Molecular FormulaC19H18ClN3O5S
  • Average mass435.881 Da
  • Monoisotopic mass435.065582 Da
  • ChemSpider ID926712

More details:

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

Benzamide, N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxy- [ACD/Index Name]
N-{5-[(4-Chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-{5-[(4-Chlorophénoxy)méthyl]-1,3,4-thiadiazol-2-yl}-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
N-{5-[(4-Chlorphenoxy)methyl]-1,3,4-thiadiazol-2-yl}-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
600147-41-9 [RN]
MFCD02034182
N-[(2Z)-5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2(3H)-ylidene]-3,4,5-trimethoxybenzamide
N-[5-(4-Chloro-phenoxymethyl)-[1,3,4]thiadiazol-2-yl]-3,4,5-trimethoxy-benzamide
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide

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

BAS 06980545 [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: 111.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 189.46
    ACD/KOC (pH 5.5): 1484.78
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 168.18
    ACD/KOC (pH 7.4): 1317.95
    Polar Surface Area: 120 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 312.9±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-014  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  7.519
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.852E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -16.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0954
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7426  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3239
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2406
 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):  3.15E-009 Pa (2.36E-011 mm Hg)
  Log Koa (Koawin est  ): 19.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  953 
       Octanol/air (Koa) model:  1.43E+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 = 101.6337 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.263 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    :  7188
      Log Koc:  3.857 

 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 = 1.451 (BCF = 28.27)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.72E+015  hours   (1.966E+014 days)
    Half-Life from Model Lake : 5.149E+016  hours   (2.145E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       4.28e-008       2.52         1000       
   Water     8.54            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.144           3.89e+004    0          
     Persistence Time: 5.8e+003 hr

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