ChemSpider 2D Image | N-(5-{[2-(Isopropylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide | C19H23N5O4S2

N-(5-{[2-(Isopropylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC19H23N5O4S2
  • Average mass449.547 Da
  • Monoisotopic mass449.119141 Da
  • ChemSpider ID20751106

More details:

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

3-Pyrrolidinecarboxamide, 1-(2-methoxyphenyl)-N-[5-[[2-[(1-methylethyl)amino]-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]-5-oxo- [ACD/Index Name]
N-(5-{[2-(Isopropylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-(5-{[2-(Isopropylamino)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(5-{[2-(Isopropylamino)-2-oxoéthyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1-(2-méthoxyphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(2-methoxyphenyl)-5-oxo-N-[5-({[(propan-2-yl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
894037-21-9 [RN]
N-(5-((2-(isopropylamino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
N-[5-[[2-(isopropylamino)-2-keto-ethyl]thio]-1,3,4-thiadiazol-2-yl]-5-keto-1-(2-methoxyphenyl)pyrrolidine-3-carboxamide

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: 1.642
Molar Refractivity: 115.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.44
ACD/KOC (pH 5.5): 146.39
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.25
ACD/KOC (pH 7.4): 142.69
Polar Surface Area: 167 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 319.3±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-018  (Modified Grain method)
    Subcooled liquid VP: 8.69E-015 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):  53.06
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3811.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.590E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -21.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2959
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9850  (months      )
   Biowin4 (Primary Survey Model) :   3.8926  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0346
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6504
 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):  1.16E-012 Pa (8.69E-015 mm Hg)
  Log Koa (Koawin est  ): 22.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+006 
       Octanol/air (Koa) model:  3.08E+009 
   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 =  47.8048 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.685 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    :  1.016E+004
      Log Koc:  4.007 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.31E+020  hours   (1.796E+019 days)
    Half-Life from Model Lake : 4.702E+021  hours   (1.959E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.25e-009       5.37         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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