ChemSpider 2D Image | 2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(ethylcarbamoyl)propanamide | C17H20ClN5O2S

2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(ethylcarbamoyl)propanamide

  • Molecular FormulaC17H20ClN5O2S
  • Average mass393.891 Da
  • Monoisotopic mass393.102631 Da
  • ChemSpider ID2632720

More details:

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

2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(ethylcarbamoyl)propanamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-chlorophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(éthylcarbamoyl)propanamide [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-chlorphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(ethylcarbamoyl)propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-[[5-(4-chlorophenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-N-[(ethylamino)carbonyl]- [ACD/Index Name]

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: 1.635
Molar Refractivity: 105.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 508.80
ACD/KOC (pH 5.5): 3012.64
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 507.71
ACD/KOC (pH 7.4): 3006.19
Polar Surface Area: 114 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 294.6±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-014  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  2.228
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.304E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -13.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3776
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1221  (months      )
   Biowin4 (Primary Survey Model) :   3.1141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3531
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4415
 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):  1.89E-009 Pa (1.42E-011 mm Hg)
  Log Koa (Koawin est  ): 17.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+003 
       Octanol/air (Koa) model:  7.83E+004 
   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 =  46.1991 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.778 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  2.448E+005
      Log Koc:  5.389 

 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 = 2.163 (BCF = 145.7)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.891E+012  hours   (1.204E+011 days)
    Half-Life from Model Lake : 3.153E+013  hours   (1.314E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.000228        4.47         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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