ChemSpider 2D Image | 3-Ethyl-2-thioxo-2,3-dihydro-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one | C19H22N2OS

3-Ethyl-2-thioxo-2,3-dihydro-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one

  • Molecular FormulaC19H22N2OS
  • Average mass326.456 Da
  • Monoisotopic mass326.145294 Da
  • ChemSpider ID665373

More details:

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

3-Ethyl-2-thioxo-2,3-dihydro-1H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one [ACD/IUPAC Name]
Spiro[benzo[h]quinazoline-5(1H),1'-cyclohexan]-4(6H)-one, 3-ethyl-2,3-dihydro-2-thioxo- [ACD/Index Name]
328070-12-8 [RN]
3-ethyl-2-sulfanyl-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
3-ethyl-2-sulfanylidenespiro[1,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
3-ethyl-2-thioxo-2,3,5,6-tetrahydrospiro(benzo[h]quinazoline-5,1'-cyclohexane)-4(1H)-one
3-ethyl-2-thioxo-2,3-dihydro-1h-spiro[benzo[h]quinazolin-5,1'-cyclohexane]-4(6h)-one
AC1LFW2U
AKOS000546691
MolPort-000-717-482
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/12785097 [DBID]
BAS 01322128 [DBID]
ZINC00229651 [DBID]
ZINC01243859 [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: 486.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 248.2±31.5 °C
    Index of Refraction: 1.666
    Molar Refractivity: 95.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2275.46
    ACD/KOC (pH 5.5): 8802.06
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2273.15
    ACD/KOC (pH 7.4): 8793.13
    Polar Surface Area: 64 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 255.8±5.0 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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-011  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  0.3593
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.563E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -8.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8832
   Biowin2 (Non-Linear Model)     :   0.9315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0823  (months      )
   Biowin4 (Primary Survey Model) :   3.5656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1874
   Biowin6 (MITI Non-Linear Model):   0.0606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7911
 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):  9.69E-007 Pa (7.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8659 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.5E+004
      Log Koc:  4.398 

 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 = 3.247 (BCF = 1767)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+007  hours   (5.924E+005 days)
    Half-Life from Model Lake : 1.551E+008  hours   (6.463E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.02            1.87         1000       
   Water     6.92            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  28              1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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