ChemSpider 2D Image | 2-(Ethylsulfanyl)-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one | C24H24N2OS

2-(Ethylsulfanyl)-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one

  • Molecular FormulaC24H24N2OS
  • Average mass388.525 Da
  • Monoisotopic mass388.160919 Da
  • ChemSpider ID1374192

More details:

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

2-(Ethylsulfanyl)-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one [ACD/IUPAC Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclopentan]-4(6H)-one, 2-(ethylthio)-3-phenyl- [ACD/Index Name]
2-(ethylsulfanyl)-3-phenyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentane]-4-one
2-(ethylsulfanyl)-4-oxo-3-phenyl-3,4,5,6-tetrahydrobenzo[h]quinazoline-5-spiro-1'-cyclopentane
2-(ethylthio)-3-phenyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
2-ethylsulfanyl-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
2-ethylthio-3-phenylspiro[3,5,6-trihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
301352-36-3 [RN]
4'-(ethylsulfanyl)-5'-phenyl-3',5'-diazaspiro[cyclopentane-1,8'-tricyclo[8.4.0.02,7]tetradecane]-1'(14'),2'(7'),3',10',12'-pentaen-6'-one
OPIQYYPDNVZHQL-UHFFFAOYSA-N

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

AG-690/40092306 [DBID]
BAS 00327520 [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: 566.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.3±32.9 °C
    Index of Refraction: 1.680
    Molar Refractivity: 116.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.82
    ACD/LogD (pH 5.5): 5.83
    ACD/BCF (pH 5.5): 15896.05
    ACD/KOC (pH 5.5): 35389.14
    ACD/LogD (pH 7.4): 5.83
    ACD/BCF (pH 7.4): 15896.05
    ACD/KOC (pH 7.4): 35389.14
    Polar Surface Area: 58 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 308.0±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.007489
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.465E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -10.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7716
   Biowin2 (Non-Linear Model)     :   0.6976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0214  (months      )
   Biowin4 (Primary Survey Model) :   3.2755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1025
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3621
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 16.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  1.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9903 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.909E+005
      Log Koc:  5.996 

 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 = 4.424 (BCF = 2.652e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.713E+008  hours   (2.38E+007 days)
    Half-Life from Model Lake : 6.233E+009  hours   (2.597E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.00269         3.49         1000       
   Water     1.49            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 5.8e+003 hr

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