ChemSpider 2D Image | 4-({4-Cyclopentyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxobutanenitrile | C28H30N6OS

4-({4-Cyclopentyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxobutanenitrile

  • Molecular FormulaC28H30N6OS
  • Average mass498.642 Da
  • Monoisotopic mass498.220184 Da
  • ChemSpider ID4638569

More details:

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

4-({4-Cyclopentyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-2-(1,3-dihydro-2H-benzimidazol-2-yliden)-3-oxobutannitril [German] [ACD/IUPAC Name]
4-({4-Cyclopentyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxobutanenitrile [ACD/IUPAC Name]
4-({4-Cyclopentyl-5-[4-(2-méthyl-2-propanyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)-2-(1,3-dihydro-2H-benzimidazol-2-ylidène)-3-oxobutanenitrile [French] [ACD/IUPAC Name]
Butanenitrile, 4-[[4-cyclopentyl-5-[4-(1,1-dimethylethyl)phenyl]-4H-1,2,4-triazol-3-yl]thio]-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-3-oxo- [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: 663.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 354.7±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 145.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5926.34
ACD/KOC (pH 5.5): 17464.09
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5926.64
ACD/KOC (pH 7.4): 17464.97
Polar Surface Area: 121 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 381.2±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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-016  (Modified Grain method)
    Subcooled liquid VP: 2.69E-013 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):  0.00011
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15392 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.276E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -15.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1726
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5103  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6707  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6220
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8624
 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):  3.59E-011 Pa (2.69E-013 mm Hg)
  Log Koa (Koawin est  ): 23.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+004 
       Octanol/air (Koa) model:  6.98E+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 =  91.2152 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.407 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   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    :  7.103E+006
      Log Koc:  6.851 

 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 = 3.881 (BCF = 7603)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.173E+014  hours   (1.322E+013 days)
    Half-Life from Model Lake : 3.462E+015  hours   (1.442E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  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       2.85e-005       2.81         1000       
   Water     0.601           4.32e+003    1000       
   Soil      52.8            8.64e+003    1000       
   Sediment  46.6            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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