ChemSpider 2D Image | N-(2-Methylphenyl)-2-{[5-propyl-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C18H21N5OS

N-(2-Methylphenyl)-2-{[5-propyl-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC18H21N5OS
  • Average mass355.457 Da
  • Monoisotopic mass355.146667 Da
  • ChemSpider ID5600898

More details:

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

Acetamide, N-(2-methylphenyl)-2-[[5-propyl-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2-Methylphenyl)-2-{[5-propyl-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-2-{[5-propyl-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Méthylphényl)-2-{[5-propyl-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
2-((5-propyl-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(o-tolyl)acetamide
898486-88-9 [RN]
N-(2-methylphenyl)-2-{[5-propyl-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]thio}acetamide

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

ZINC04518621 [DBID]

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: 1.651
Molar Refractivity: 103.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 246.66
ACD/KOC (pH 5.5): 1794.16
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 246.67
ACD/KOC (pH 7.4): 1794.23
Polar Surface Area: 90 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 282.5±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-009 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):  22.82
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.091E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -18.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8978
   Biowin2 (Non-Linear Model)     :   0.8590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2097  (months      )
   Biowin4 (Primary Survey Model) :   3.4033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0680
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0164
 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):  2.44E-007 Pa (1.83E-009 mm Hg)
  Log Koa (Koawin est  ): 21.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.3 
       Octanol/air (Koa) model:  1.31E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.3857 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.271E+005
      Log Koc:  5.515 

 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 = 1.465 (BCF = 29.14)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.717E+017  hours   (1.549E+016 days)
    Half-Life from Model Lake : 4.055E+018  hours   (1.689E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.18e-011       1.92         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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