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Search term: MF = 'C_{20}H_{20}N_{2}OS'
ChemSpider 2D Image | Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-(2-propyn-1-ylthio)- | C20H20N2OS

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

  • Molecular FormulaC20H20N2OS
  • Average mass336.451 Da
  • Monoisotopic mass336.129639 Da
  • ChemSpider ID1431982

More details:

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

2-(2-Propyn-1-ylsulfanyl)-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
2-(prop-2-yn-1-ylsulfanyl)-1,6-dihydrospiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
2-(prop-2-yn-1-ylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
2-(prop-2-yn-1-ylsulfanyl)-4,6-dihydro-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
Spiro[benzo[h]quinazoline-5(1H),1'-cyclohexan]-4(6H)-one, 2-(2-propyn-1-ylthio)- [ACD/Index Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 2-(2-propyn-1-ylthio)-
2-(prop-2-yn-1-ylthio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
2-(propynylsulfanyl)-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclohexane)-4(3H)-one
2-prop-2-ynylsulfanylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
328070-56-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/12929011 [DBID]
BAS 01217184 [DBID]
EU-0076828 [DBID]
ZINC02208302 [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: 513.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.2±32.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 99.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4607.92
    ACD/KOC (pH 5.5): 14585.79
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4607.92
    ACD/KOC (pH 7.4): 14585.79
    Polar Surface Area: 67 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 266.2±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-012  (Modified Grain method)
    Subcooled liquid VP: 5.21E-010 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):  0.5526
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.762E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -11.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4581
   Biowin2 (Non-Linear Model)     :   0.0514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1687  (months      )
   Biowin4 (Primary Survey Model) :   3.1403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0960
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5757
 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):  6.95E-008 Pa (5.21E-010 mm Hg)
  Log Koa (Koawin est  ): 16.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.2 
       Octanol/air (Koa) model:  4.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8544 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec
      Half-Life =     0.545 Days (at 7E11 mol/cm3)
      Half-Life =     13.078 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    :  4.109E+006
      Log Koc:  6.614 

 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 = 3.025 (BCF = 1059)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+010  hours   (5.227E+008 days)
    Half-Life from Model Lake : 1.369E+011  hours   (5.703E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.000954        1.91         1000       
   Water     6.81            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.6            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

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