ChemSpider 2D Image | [(3-Ethyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)sulfanyl]acetonitrile | C20H21N3OS

[(3-Ethyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)sulfanyl]acetonitrile

  • Molecular FormulaC20H21N3OS
  • Average mass351.465 Da
  • Monoisotopic mass351.140533 Da
  • ChemSpider ID562325

More details:






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

[(3-Ethyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)sulfanyl]acetonitrile [ACD/IUPAC Name]
337494-86-7 [RN]
Acetonitrile, 2-[(3-ethyl-4,6-dihydro-4-oxospiro[benzo[h]quinazoline-5(3H),1'-cyclopentan]-2-yl)thio]- [ACD/Index Name]
[(3-ethyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)thio]acetonitrile
2-(3-ethyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetonitrile
2-(cyanomethylsulfanyl)-3-ethyl-4-oxo-3,4,5,6-tetrahydrospiro[benzo[h]quinazoline-5,1'-cyclopentane]
AC1LDFZC
AGN-PC-0JUAWY
CHEMBL1566378
MLS002535223
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-512/12673374 [DBID]
BAS 01322117 [DBID]
MLS000029831 [DBID]
SMR000010396 [DBID]
ZINC02361565 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 548.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.6±32.9 °C
    Index of Refraction: 1.687
    Molar Refractivity: 102.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 646.78
    ACD/KOC (pH 5.5): 3577.21
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 646.78
    ACD/KOC (pH 7.4): 3577.21
    Polar Surface Area: 82 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 269.0±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) =  4.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  529.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  226.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.48E-011  (Modified Grain method)
        Subcooled liquid VP: 5E-009 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):  0.7524
           log Kow used: 4.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.2555 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.57E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.139E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.26  (KowWin est)
      Log Kaw used:  -13.836  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.096
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9681
       Biowin2 (Non-Linear Model)     :   0.9853
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9989  (months      )
       Biowin4 (Primary Survey Model) :   3.2589  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0877
       Biowin6 (MITI Non-Linear Model):   0.0194
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0772
     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):  6.67E-007 Pa (5E-009 mm Hg)
      Log Koa (Koawin est  ): 18.096
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.5 
           Octanol/air (Koa) model:  3.06E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  54.5022 E-12 cm3/molecule-sec
          Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.355 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.29E+005
          Log Koc:  5.111 
    
     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 = 2.584 (BCF = 383.3)
           log Kow used: 4.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.075E+012  hours   (1.281E+011 days)
        Half-Life from Model Lake : 3.354E+013  hours   (1.398E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              43.12  percent
        Total biodegradation:        0.42  percent
        Total sludge adsorption:    42.69  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       4.32e-007       3.46         1000       
       Water     8.12            1.44e+003    1000       
       Soil      87.3            2.88e+003    1000       
       Sediment  4.56            1.3e+004     0          
         Persistence Time: 3e+003 hr
    
    
    
    
                        

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