Found 1 result

Search term: HRNWUCRQFANYOL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-Ethyl-5,5-dimethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one | C16H18N2OS

3-Ethyl-5,5-dimethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one

  • Molecular FormulaC16H18N2OS
  • Average mass286.392 Da
  • Monoisotopic mass286.113983 Da
  • ChemSpider ID627666

More details:

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

3-Ethyl-5,5-dimethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]chinazolin-4(1H)-on [German] [ACD/IUPAC Name]
3-Ethyl-5,5-dimethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one [ACD/IUPAC Name]
3-Éthyl-5,5-diméthyl-2-thioxo-2,3,5,6-tétrahydrobenzo[h]quinazolin-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[h]quinazolin-4(1H)-one, 3-ethyl-2,3,5,6-tetrahydro-5,5-dimethyl-2-thioxo- [ACD/Index Name]
337496-59-0 [RN]
3-Ethyl-2-mercapto-5,5-dimethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
3-ethyl-5,5-dimethyl-2-sulfanyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
3-ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
3-ethyl-5,5-dimethyl-2-sulfanylidene-1H,2H,3H,4H,5H,6H-benzo[h]quinazolin-4-one
3-ethyl-5,5-dimethyl-2-sulfanylidene-1H,6H-benzo[h]quinazolin-4-one
More...

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

AN-512/12674251 [DBID]
BAS 01322221 [DBID]
EU-0010202 [DBID]
ZINC00119088 [DBID]
ZINC01247542 [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: 416.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.4±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 83.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 319.60
    ACD/KOC (pH 5.5): 2159.75
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 319.30
    ACD/KOC (pH 7.4): 2157.74
    Polar Surface Area: 64 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 225.9±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 8.54E-008 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):  8.963
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.667E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -8.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9022
   Biowin2 (Non-Linear Model)     :   0.9600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1709  (months      )
   Biowin4 (Primary Survey Model) :   3.6234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2088
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3501
 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):  1.14E-005 Pa (8.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  0.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.1352 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.155 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): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3092
      Log Koc:  3.490 

 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 = 2.199 (BCF = 158.2)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.372E+007  hours   (5.718E+005 days)
    Half-Life from Model Lake : 1.497E+008  hours   (6.238E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00463         1.96         1000       
   Water     9.21            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement