ChemSpider 2D Image | 2-({4-Cyclopentyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxybenzyl)propanamide | C28H36N4O2S

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

  • Molecular FormulaC28H36N4O2S
  • Average mass492.676 Da
  • Monoisotopic mass492.255890 Da
  • ChemSpider ID2600695

More details:

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

2-({4-Cyclopentyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxybenzyl)propanamid [German] [ACD/IUPAC Name]
2-({4-Cyclopentyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxybenzyl)propanamide [ACD/IUPAC Name]
2-({4-Cyclopentyl-5-[4-(2-méthyl-2-propanyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-méthoxybenzyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-[[4-cyclopentyl-5-[4-(1,1-dimethylethyl)phenyl]-4H-1,2,4-triazol-3-yl]thio]-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 144.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23163.99
ACD/KOC (pH 5.5): 46335.06
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23165.69
ACD/KOC (pH 7.4): 46338.47
Polar Surface Area: 94 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 413.0±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-015  (Modified Grain method)
    Subcooled liquid VP: 1.95E-012 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):  0.0007493
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -13.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6711
   Biowin2 (Non-Linear Model)     :   0.3163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7860  (months      )
   Biowin4 (Primary Survey Model) :   3.2660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3113
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6631
 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):  2.6E-010 Pa (1.95E-012 mm Hg)
  Log Koa (Koawin est  ): 20.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+004 
       Octanol/air (Koa) model:  1.26E+008 
   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 =  58.3985 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.198 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    :  9.016E+007
      Log Koc:  7.955 

 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 = 4.731 (BCF = 5.384e+004)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+012  hours   (9.935E+010 days)
    Half-Life from Model Lake : 2.601E+013  hours   (1.084E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.00112         4.4          1000       
   Water     1.28            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 6.07e+003 hr

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