ChemSpider 2D Image | 2-(Butylsulfanyl)-3-propyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one | C23H30N2OS

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

  • Molecular FormulaC23H30N2OS
  • Average mass382.562 Da
  • Monoisotopic mass382.207886 Da
  • ChemSpider ID3554251

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

2-(Butylsulfanyl)-3-propyl-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-(butylthio)-3-propyl- [ACD/Index Name]
2-butylsulfanyl-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
836626-42-7 [RN]
AC1N8V58
AGN-PC-0L9NBM
AKOS005479444
MCULE-5733261470
MolPort-002-592-244
STK552339
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05055114 [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: 537.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.6±32.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 114.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.19
    ACD/LogD (pH 5.5): 6.37
    ACD/BCF (pH 5.5): 40803.84
    ACD/KOC (pH 5.5): 69490.15
    ACD/LogD (pH 7.4): 6.37
    ACD/BCF (pH 7.4): 40803.84
    ACD/KOC (pH 7.4): 69490.15
    Polar Surface Area: 58 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 319.6±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-011  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  0.002748
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -9.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7547
   Biowin2 (Non-Linear Model)     :   0.7241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0722
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3965
 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):  1.33E-006 Pa (9.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26 
       Octanol/air (Koa) model:  3.65E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8376 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.920 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.316E+006
      Log Koc:  6.365 

 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 = 4.527 (BCF = 3.364e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.289E+008  hours   (1.787E+007 days)
    Half-Life from Model Lake : 4.679E+009  hours   (1.95E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00114         2.97         1000       
   Water     1.72            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  57.8            8.1e+003     0          
     Persistence Time: 4e+003 hr

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