ChemSpider 2D Image | 3-Cyclopentyl-2-(ethylsulfanyl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one | C23H28N2OS

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

  • Molecular FormulaC23H28N2OS
  • Average mass380.546 Da
  • Monoisotopic mass380.192230 Da
  • ChemSpider ID1385239

More details:

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

3-Cyclopentyl-2-(ethylsulfanyl)-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, 3-cyclopentyl-2-(ethylthio)- [ACD/Index Name]
332024-58-5 [RN]
3-cyclopentyl-2-(ethylsulfanyl)-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclopentane)-4(3H)-one
3-cyclopentyl-2-(ethylthio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
3-cyclopentyl-2-ethylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
ZDBFANQONCZNPE-UHFFFAOYSA-N

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

AK-968/37172027 [DBID]
BAS 00818553 [DBID]
ChemDiv1_009043 [DBID]
EU-0043455 [DBID]
ZINC02095494 [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: 550.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.7±32.9 °C
    Index of Refraction: 1.692
    Molar Refractivity: 111.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.56
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 17885.52
    ACD/KOC (pH 5.5): 38505.91
    ACD/LogD (pH 7.4): 5.90
    ACD/BCF (pH 7.4): 17885.52
    ACD/KOC (pH 7.4): 38505.91
    Polar Surface Area: 58 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 291.9±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-011  (Modified Grain method)
    Subcooled liquid VP: 7.83E-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):  0.004076
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.383E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6473
   Biowin2 (Non-Linear Model)     :   0.2994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0170  (months      )
   Biowin4 (Primary Survey Model) :   3.2822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0285
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5438
 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):  1.04E-006 Pa (7.83E-009 mm Hg)
  Log Koa (Koawin est  ): 17.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  5.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8927 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.891 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.844E+005
      Log Koc:  5.685 

 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 = 4.782 (BCF = 6.046e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.679E+008  hours   (4.033E+007 days)
    Half-Life from Model Lake : 1.056E+010  hours   (4.4E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.000433        2.93         1000       
   Water     1.29            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.09e+003 hr

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