ChemSpider 2D Image | 12-(2-Methyl-2-propen-1-yl)-9-[(2-methyl-2-propen-1-yl)sulfanyl]-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one | C25H28N4OS

12-(2-Methyl-2-propen-1-yl)-9-[(2-methyl-2-propen-1-yl)sulfanyl]-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one

  • Molecular FormulaC25H28N4OS
  • Average mass432.581 Da
  • Monoisotopic mass432.198395 Da
  • ChemSpider ID1450646

More details:

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

12-(2-Methyl-2-propen-1-yl)-9-[(2-methyl-2-propen-1-yl)sulfanyl]-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one [ACD/IUPAC Name]
Spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6(5H),1'-cyclopentan]-7(12H)-one, 12-(2-methyl-2-propen-1-yl)-9-[(2-methyl-2-propen-1-yl)thio]- [ACD/Index Name]
12-(2-methylallyl)-9-((2-methylallyl)thio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one
12-(2-methylprop-2-en-1-yl)-9-[(2-methylprop-2-en-1-yl)sulfanyl]-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one
835906-75-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 650.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 347.0±34.3 °C
    Index of Refraction: 1.681
    Molar Refractivity: 127.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.76
    ACD/LogD (pH 5.5): 6.90
    ACD/BCF (pH 5.5): 103340.66
    ACD/KOC (pH 5.5): 135142.56
    ACD/LogD (pH 7.4): 6.90
    ACD/BCF (pH 7.4): 103342.48
    ACD/KOC (pH 7.4): 135144.94
    Polar Surface Area: 76 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 336.8±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) =  8.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.0001366
       log Kow used: 8.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.696E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.37  (KowWin est)
  Log Kaw used:  -9.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2071
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7014  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7136  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4115
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9578
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 17.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  6.1E+004 
   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 = 151.5647 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.500000 E-17 cm3/molecule-sec
      Half-Life =     0.255 Days (at 7E11 mol/cm3)
      Half-Life =      6.112 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    :  1.409E+006
      Log Koc:  6.149 

 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 = 2.934 (BCF = 859.1)
       log Kow used: 8.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.272E+007  hours   (2.196E+006 days)
    Half-Life from Model Lake : 5.751E+008  hours   (2.396E+007 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       0.00419         1.33         1000       
   Water     0.707           4.32e+003    1000       
   Soil      43.1            8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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