ChemSpider 2D Image | 2-[(4-Butyl-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide | C22H28N6O3S

2-[(4-Butyl-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide

  • Molecular FormulaC22H28N6O3S
  • Average mass456.561 Da
  • Monoisotopic mass456.194366 Da
  • ChemSpider ID11121101

More details:

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

2-[(4-Butyl-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]chinazolin-1-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Butyl-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acetamide [ACD/IUPAC Name]
2-[(4-Butyl-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(cyclohexylcarbamoyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-butyl-4,5-dihydro-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-1-yl)thio]-N-[(cyclohexylamino)carbonyl]- [ACD/Index Name]

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: 1.708
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 464.03
ACD/KOC (pH 5.5): 2820.34
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 459.75
ACD/KOC (pH 7.4): 2794.31
Polar Surface Area: 135 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 61.4±7.0 dyne/cm
Molar Volume: 318.3±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-018  (Modified Grain method)
    Subcooled liquid VP: 8.29E-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):  0.003698
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.939E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -20.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8488
   Biowin2 (Non-Linear Model)     :   0.7428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1775
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9675
 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):  1.11E-012 Pa (8.29E-015 mm Hg)
  Log Koa (Koawin est  ): 25.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+006 
       Octanol/air (Koa) model:  2.13E+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 =  37.1899 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.451 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    :  1.781E+004
      Log Koc:  4.251 

 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 = 3.316 (BCF = 2069)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.679E+019  hours   (1.116E+018 days)
    Half-Life from Model Lake : 2.922E+020  hours   (1.218E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       7.69e-008       6.9          1000       
   Water     6.99            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  25.5            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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