ChemSpider 2D Image | N-[4-(5-{[2-(Cyclopropylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]propanamide | C17H21N5O2S

N-[4-(5-{[2-(Cyclopropylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]propanamide

  • Molecular FormulaC17H21N5O2S
  • Average mass359.446 Da
  • Monoisotopic mass359.141602 Da
  • ChemSpider ID1038844

More details:

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

N-[4-(5-{[2-(Cyclopropylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]propanamid [German] [ACD/IUPAC Name]
N-[4-(5-{[2-(Cyclopropylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]propanamide [ACD/IUPAC Name]
N-[4-(5-{[2-(Cyclopropylamino)-2-oxoéthyl]sulfanyl}-4-méthyl-4H-1,2,4-triazol-3-yl)phényl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[4-[5-[[2-(cyclopropylamino)-2-oxoethyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]phenyl]- [ACD/Index Name]
500265-98-5 [RN]
N-[4-(5-{[2-(cyclopropylamino)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)phenyl]propanamide
N-[4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]propanamide

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

AQ-088/41137109 [DBID]
ZINC01019431 [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: 1.691
    Molar Refractivity: 98.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.19
    ACD/KOC (pH 5.5): 183.37
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.19
    ACD/KOC (pH 7.4): 183.37
    Polar Surface Area: 114 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 257.7±7.0 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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-014  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  254
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2990.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.720E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -14.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9967
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0805
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9891
 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):  3.24E-009 Pa (2.43E-011 mm Hg)
  Log Koa (Koawin est  ): 16.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  926 
       Octanol/air (Koa) model:  4.78E+003 
   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 =  21.5983 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.943 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    :  6547
      Log Koc:  3.816 

 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 = 0.499 (BCF = 3.156)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.434E+013  hours   (1.014E+012 days)
    Half-Life from Model Lake : 2.656E+014  hours   (1.106E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.5e-005        11.9         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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