ChemSpider 2D Image | 2-Ethyl-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexane]-4(6H)-thione | C19H22N2S

2-Ethyl-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexane]-4(6H)-thione

  • Molecular FormulaC19H22N2S
  • Average mass310.456 Da
  • Monoisotopic mass310.150360 Da
  • ChemSpider ID796686

More details:

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

2-Ethyl-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexane]-4(6H)-thione [ACD/IUPAC Name]
2-ethyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexane]-4(6H)-thione
Spiro[benzo[h]quinazoline-5(1H),1'-cyclohexane]-4(6H)-thione, 2-ethyl- [ACD/Index Name]
Spiro[benzo[h]quinazoline-5(3H),1'-cyclohexane]-4(6H)-thione, 2-ethyl-
224619-15-2 [RN]
2-ethylspiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-thione

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

BAS 00335804 [DBID]
ZINC00495562 [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: 476.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.1±31.5 °C
    Index of Refraction: 1.683
    Molar Refractivity: 93.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6738.35
    ACD/KOC (pH 5.5): 19145.65
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6738.36
    ACD/KOC (pH 7.4): 19145.65
    Polar Surface Area: 56 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 247.0±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.1452
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.895E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -5.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4705
   Biowin2 (Non-Linear Model)     :   0.0727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2261  (months      )
   Biowin4 (Primary Survey Model) :   3.1778  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0182
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6553
 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):  3.77E-007 Pa (2.83E-009 mm Hg)
  Log Koa (Koawin est  ): 11.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95 
       Octanol/air (Koa) model:  0.043 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.775 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.0853 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.589E+004
      Log Koc:  4.982 

 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 = 3.687 (BCF = 4868)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.474E+004  hours   (614.1 days)
    Half-Life from Model Lake : 1.609E+005  hours   (6706 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.0208          1.58         1000       
   Water     4.21            1.44e+003    1000       
   Soil      43.8            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 3.34e+003 hr

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