ChemSpider 2D Image | N-{5-[1-(3,4-Dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}-3,4,5-trimethoxybenzamide | C24H26N4O5S

N-{5-[1-(3,4-Dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}-3,4,5-trimethoxybenzamide

  • Molecular FormulaC24H26N4O5S
  • Average mass482.552 Da
  • Monoisotopic mass482.162384 Da
  • ChemSpider ID17535748

More details:

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

Benzamide, N-[5-[1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxy- [ACD/Index Name]
N-{5-[1-(3,4-Dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-{5-[1-(3,4-Dimethylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-{5-[1-(3,4-Diméthylphényl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
931377-14-9 [RN]
MFCD09271445
N-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
N-{5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl](1,3,4-thiadiazol-2-yl)}(3,4,5-trimethoxyphenyl)carboxamide
N-{5-[1-(3,4-Dimethyl-phenyl)-5-oxo-pyrrolidin-3-yl]-[1,3,4]thiadiazol-2-yl}-3,4,5-trimethoxy-benzamide
N-{5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl}-3,4,5-trimethoxybenzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.632
    Molar Refractivity: 129.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.69
    ACD/KOC (pH 5.5): 917.47
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 88.18
    ACD/KOC (pH 7.4): 836.73
    Polar Surface Area: 131 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 364.0±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-017  (Modified Grain method)
    Subcooled liquid VP: 4.34E-014 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):  8.227
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4979
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6255  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2704
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5464
 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):  5.79E-012 Pa (4.34E-014 mm Hg)
  Log Koa (Koawin est  ): 19.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E+005 
       Octanol/air (Koa) model:  9.62E+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 = 139.1872 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 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    :  1.401E+004
      Log Koc:  4.147 

 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 = 1.150 (BCF = 14.11)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.192E+015  hours   (3.413E+014 days)
    Half-Life from Model Lake : 8.937E+016  hours   (3.724E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       2.55e-005       1.84         1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.32e+003 hr

    Click to predict properties on the Chemicalize site


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