ChemSpider 2D Image | 4-[2-({4-Cyclopentyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethoxy]benzonitrile | C26H30N4OS

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

  • Molecular FormulaC26H30N4OS
  • Average mass446.608 Da
  • Monoisotopic mass446.214020 Da
  • ChemSpider ID1856908

More details:

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

4-[2-({4-Cyclopentyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethoxy]benzonitril [German] [ACD/IUPAC Name]
4-[2-({4-Cyclopentyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethoxy]benzonitrile [ACD/IUPAC Name]
4-[2-({4-Cyclopentyl-5-[4-(2-méthyl-2-propanyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)éthoxy]benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[2-[[4-cyclopentyl-5-[4-(1,1-dimethylethyl)phenyl]-4H-1,2,4-triazol-3-yl]thio]ethoxy]- [ACD/Index Name]

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

ZINC03370726 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 649.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.5±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 133.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 58172.10
ACD/KOC (pH 5.5): 89567.18
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 58179.32
ACD/KOC (pH 7.4): 89578.30
Polar Surface Area: 89 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 377.5±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) =  7.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-013  (Modified Grain method)
    Subcooled liquid VP: 2.08E-010 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):  0.0002445
       log Kow used: 7.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.66  (KowWin est)
  Log Kaw used:  -9.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7899
   Biowin2 (Non-Linear Model)     :   0.8625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8596  (months      )
   Biowin4 (Primary Survey Model) :   3.0619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0249
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7109
 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):  2.77E-008 Pa (2.08E-010 mm Hg)
  Log Koa (Koawin est  ): 16.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  1.92E+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 =  46.4643 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.762 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    :  2.982E+007
      Log Koc:  7.474 

 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 = 3.906 (BCF = 8063)
       log Kow used: 7.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.653E+007  hours   (3.605E+006 days)
    Half-Life from Model Lake : 9.439E+008  hours   (3.933E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0346          5.52         1000       
   Water     1.35            1.44e+003    1000       
   Soil      34.1            2.88e+003    1000       
   Sediment  64.5            1.3e+004     0          
     Persistence Time: 5.09e+003 hr

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