ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide | C19H19N5O4S2

N-(4-Methoxyphenyl)-2-[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC19H19N5O4S2
  • Average mass445.515 Da
  • Monoisotopic mass445.087830 Da
  • ChemSpider ID13161306

More details:

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

Acetamide, N-(4-methoxyphenyl)-2-[[5-[[[(4-methoxyphenyl)amino]carbonyl]amino]-1,3,4-thiadiazol-2-yl]thio]- [ACD/Index Name]
N-(4-Methoxyphenyl)-2-[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-[(5-{[(4-methoxyphenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-[(5-{[(4-méthoxyphényl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
946290-15-9 [RN]
N-(4-methoxyphenyl)-2-((5-(3-(4-methoxyphenyl)ureido)-1,3,4-thiadiazol-2-yl)thio)acetamide
N-(4-methoxyphenyl)-2-{[5-({[(4-methoxyphenyl)amino]carbonyl}amino)-1,3,4-thiadiazol-2-yl]thio}acetamide

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: 1.673
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.56
ACD/KOC (pH 5.5): 1800.10
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 105.85
ACD/KOC (pH 7.4): 763.49
Polar Surface Area: 168 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 75.8±5.0 dyne/cm
Molar Volume: 308.6±5.0 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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-017  (Modified Grain method)
    Subcooled liquid VP: 1.18E-013 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):  9.522
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -22.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0094
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0442  (months      )
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0198
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2724
 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):  1.57E-011 Pa (1.18E-013 mm Hg)
  Log Koa (Koawin est  ): 25.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+005 
       Octanol/air (Koa) model:  8.69E+012 
   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 =  55.9717 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.293 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    :  3967
      Log Koc:  3.598 

 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 = 1.304 (BCF = 20.14)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.494E+021  hours   (1.872E+020 days)
    Half-Life from Model Lake : 4.902E+022  hours   (2.043E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       2.76e-011       4.59         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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