ChemSpider 2D Image | 2-[5-{[2-(Cyclopentylamino)-2-oxoethyl]sulfanyl}-3-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-N-(1-naphthyl)acetamide | C26H26N6O2S

2-[5-{[2-(Cyclopentylamino)-2-oxoethyl]sulfanyl}-3-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-N-(1-naphthyl)acetamide

  • Molecular FormulaC26H26N6O2S
  • Average mass486.589 Da
  • Monoisotopic mass486.183807 Da
  • ChemSpider ID2444517

More details:

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

1H-1,2,4-Triazole-1-acetamide, 5-[[2-(cyclopentylamino)-2-oxoethyl]thio]-N-1-naphthalenyl-3-(4-pyridinyl)- [ACD/Index Name]
2-[5-{[2-(Cyclopentylamino)-2-oxoethyl]sulfanyl}-3-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-N-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
2-[5-{[2-(Cyclopentylamino)-2-oxoethyl]sulfanyl}-3-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-N-(1-naphthyl)acetamide [ACD/IUPAC Name]
2-[5-{[2-(Cyclopentylamino)-2-oxoéthyl]sulfanyl}-3-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-N-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]

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

ASN 05065583 [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: 1.717
Molar Refractivity: 138.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 169.31
ACD/KOC (pH 5.5): 1370.45
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 169.35
ACD/KOC (pH 7.4): 1370.77
Polar Surface Area: 127 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 351.5±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  781.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-019  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.4802
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.347E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -19.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7816
   Biowin2 (Non-Linear Model)     :   0.4610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8013  (months      )
   Biowin4 (Primary Survey Model) :   3.5378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2351
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0970
 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):  1.44E-013 Pa (1.08E-015 mm Hg)
  Log Koa (Koawin est  ): 23.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+007 
       Octanol/air (Koa) model:  7.01E+010 
   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 = 161.2739 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 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    :  1.993E+007
      Log Koc:  7.299 

 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 = 2.239 (BCF = 173.3)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+018  hours   (9.524E+016 days)
    Half-Life from Model Lake : 2.494E+019  hours   (1.039E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       6.71e-006       1.59         1000       
   Water     8.72            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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