ChemSpider 2D Image | Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-(ethylthio)- | C19H22N2OS

Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-(ethylthio)-

  • Molecular FormulaC19H22N2OS
  • Average mass326.456 Da
  • Monoisotopic mass326.145294 Da
  • ChemSpider ID648899

More details:

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

2-(Ethylsulfanyl)-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
2-(ethylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
Spiro[benzo[h]quinazoline-5(1H),1'-cyclohexan]-4(6H)-one, 2-(ethylthio)- [ACD/Index Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-(ethylthio)-
2-(ethylthio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
2-ethylsulfanylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
312585-54-9 [RN]

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

EU-0004448 [DBID]
ZINC00181474 [DBID]
ZINC04643617 [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: 507.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.7±32.9 °C
    Index of Refraction: 1.685
    Molar Refractivity: 95.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5287.25
    ACD/KOC (pH 5.5): 16094.62
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5287.25
    ACD/KOC (pH 7.4): 16094.62
    Polar Surface Area: 67 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 250.1±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.3652
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.069E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -10.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4629
   Biowin2 (Non-Linear Model)     :   0.0588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1908  (months      )
   Biowin4 (Primary Survey Model) :   3.1548  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0658
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6553
 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):  1.76E-007 Pa (1.32E-009 mm Hg)
  Log Koa (Koawin est  ): 15.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17 
       Octanol/air (Koa) model:  1.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0217 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.228E+006
      Log Koc:  6.348 

 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 = 3.241 (BCF = 1741)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+009  hours   (8.46E+007 days)
    Half-Life from Model Lake : 2.215E+010  hours   (9.229E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.00194         2.01         1000       
   Water     5.79            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  22.9            1.3e+004     0          
     Persistence Time: 3.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement