ChemSpider 2D Image | N-(1-Cyanocyclohexyl)-2-{[4-(4-methylbenzyl)-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl}acetamide | C26H26N6O2S

N-(1-Cyanocyclohexyl)-2-{[4-(4-methylbenzyl)-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl}acetamide

  • Molecular FormulaC26H26N6O2S
  • Average mass486.589 Da
  • Monoisotopic mass486.183807 Da
  • ChemSpider ID1909124

More details:

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

Acetamide, N-(1-cyanocyclohexyl)-2-[[4,5-dihydro-4-[(4-methylphenyl)methyl]-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-1-yl]thio]- [ACD/Index Name]
N-(1-Cyancyclohexyl)-2-{[4-(4-methylbenzyl)-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]chinazolin-1-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(1-Cyanocyclohexyl)-2-{[4-(4-methylbenzyl)-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(1-Cyanocyclohexyl)-2-{[4-(4-méthylbenzyl)-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
852217-35-7 [RN]
N-(1-cyanocyclohexyl)-2-({4-[(4-methylphenyl)methyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}sulfanyl)acetamide

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: 1.711
Molar Refractivity: 138.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 616.50
ACD/KOC (pH 5.5): 3456.46
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 616.34
ACD/KOC (pH 7.4): 3455.60
Polar Surface Area: 129 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 60.4±7.0 dyne/cm
Molar Volume: 354.1±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  753.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-018  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  0.0006974
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -20.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1139
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1434
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3505
 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):  8.03E-013 Pa (6.02E-015 mm Hg)
  Log Koa (Koawin est  ): 25.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+006 
       Octanol/air (Koa) model:  1.68E+013 
   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 =  25.8840 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.959 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    :  1.594E+005
      Log Koc:  5.203 

 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 = 3.558 (BCF = 3612)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+019  hours   (4.447E+017 days)
    Half-Life from Model Lake : 1.164E+020  hours   (4.852E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       6.04e-008       9.92         1000       
   Water     1.91            4.32e+003    1000       
   Soil      70.2            8.64e+003    1000       
   Sediment  27.9            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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