ChemSpider 2D Image | 3-(4-Methoxybenzyl)-2-[(2-methyl-2-propen-1-yl)sulfanyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C29H32N2O2S

3-(4-Methoxybenzyl)-2-[(2-methyl-2-propen-1-yl)sulfanyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC29H32N2O2S
  • Average mass472.642 Da
  • Monoisotopic mass472.218445 Da
  • ChemSpider ID1419141

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

3-(4-Methoxybenzyl)-2-[(2-methyl-2-propen-1-yl)sulfanyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
3-(4-methoxybenzyl)-2-[(2-methylprop-2-en-1-yl)sulfanyl]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexan]-4(6H)-one, 3-[(4-methoxyphenyl)methyl]-2-[(2-methyl-2-propen-1-yl)thio]- [ACD/Index Name]
3-(4-methoxybenzyl)-2-[(2-methyl-2-propen-1-yl)thio]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
3-(4-methoxybenzyl)-2-[(2-methyl-2-propenyl)sulfanyl]-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclohexane)-4(3H)-one
3-(4-methoxybenzyl)-2-[(2-methylprop-2-en-1-yl)thio]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
3-[(4-methoxyphenyl)methyl]-2-(2-methylprop-2-enylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
3-[(4-methoxyphenyl)methyl]-2-[(2-methylprop-2-en-1-yl)sulfanyl]-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
3-[(4-methoxyphenyl)methyl]-2-[(2-methylprop-2-en-1-yl)sulfanyl]-6H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
337495-52-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-512/12673367 [DBID]
BAS 01322156 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 634.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.6±34.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 140.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.17
    ACD/LogD (pH 5.5): 7.20
    ACD/BCF (pH 5.5): 174033.38
    ACD/KOC (pH 5.5): 196255.31
    ACD/LogD (pH 7.4): 7.20
    ACD/BCF (pH 7.4): 174033.38
    ACD/KOC (pH 7.4): 196255.31
    Polar Surface Area: 67 Å2
    Polarizability: 55.7±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 392.9±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) =  8.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-014  (Modified Grain method)
    Subcooled liquid VP: 3.9E-011 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):  6.846e-005
       log Kow used: 8.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.457E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.42  (KowWin est)
  Log Kaw used:  -12.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7353
   Biowin2 (Non-Linear Model)     :   0.5226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7554  (months      )
   Biowin4 (Primary Survey Model) :   3.2264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1889
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6608
 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):  5.2E-009 Pa (3.9E-011 mm Hg)
  Log Koa (Koawin est  ): 20.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  577 
       Octanol/air (Koa) model:  1.87E+008 
   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 = 142.2481 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  3.013E+007
      Log Koc:  7.479 

 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 = 2.859 (BCF = 722.7)
       log Kow used: 8.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.505E+011  hours   (6.269E+009 days)
    Half-Life from Model Lake : 1.641E+012  hours   (6.839E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000728        1.48         1000       
   Water     1.17            1.44e+003    1000       
   Soil      41.5            2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 6.14e+003 hr

    Click to predict properties on the Chemicalize site


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