ChemSpider 2D Image | 2-[(4-Ethyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)sulfanyl]acetamide | C22H25N5O2S

2-[(4-Ethyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)sulfanyl]acetamide

  • Molecular FormulaC22H25N5O2S
  • Average mass423.531 Da
  • Monoisotopic mass423.172882 Da
  • ChemSpider ID914605

More details:

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

2-[(4-Ethyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)sulfanyl]acetamide [ACD/IUPAC Name]
Acetamide, 2-[(4-ethyl-5,7-dihydro-5-oxospiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6(4H),1'-cyclohexan]-1-yl)thio]- [ACD/Index Name]
2-((4-ethyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio)acetamide
2-[(4-ethyl-5-oxo-5,7-dihydro-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-1-yl)thio]acetamide
375841-57-9 [RN]

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

BAS 04056650 [DBID]
ChemDiv3_004088 [DBID]
ZINC00779498 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 733.9±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.1±3.0 kJ/mol
    Flash Point: 397.6±35.7 °C
    Index of Refraction: 1.757
    Molar Refractivity: 117.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 650.05
    ACD/KOC (pH 5.5): 3590.06
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 650.08
    ACD/KOC (pH 7.4): 3590.25
    Polar Surface Area: 119 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 65.9±7.0 dyne/cm
    Molar Volume: 285.3±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-015  (Modified Grain method)
    Subcooled liquid VP: 4.17E-012 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):  0.6409
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.278E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -14.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8370
   Biowin2 (Non-Linear Model)     :   0.7740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8678  (months      )
   Biowin4 (Primary Survey Model) :   3.4256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0520
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7651
 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):  5.56E-010 Pa (4.17E-012 mm Hg)
  Log Koa (Koawin est  ): 18.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E+003 
       Octanol/air (Koa) model:  1.51E+006 
   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 =  62.8298 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.043 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  6.896E+005
      Log Koc:  5.839 

 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 = 2.485 (BCF = 305.7)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.203E+013  hours   (9.178E+011 days)
    Half-Life from Model Lake : 2.403E+014  hours   (1.001E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.000108        0.861        1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.51            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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