ChemSpider 2D Image | benzo[h]quinazolin-4-ol, 5,6-dihydro-5,5-dimethyl-2-(1-piperidinylmethyl)- | C20H25N3O

benzo[h]quinazolin-4-ol, 5,6-dihydro-5,5-dimethyl-2-(1-piperidinylmethyl)-

  • Molecular FormulaC20H25N3O
  • Average mass323.432 Da
  • Monoisotopic mass323.199768 Da
  • ChemSpider ID1440771

More details:

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

5,5-Dimethyl-2-(1-piperidinylmethyl)-5,6-dihydrobenzo[h]chinazolin-4(1H)-on [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-(1-piperidinylmethyl)-5,6-dihydrobenzo[h]quinazolin-4(1H)-one [ACD/IUPAC Name]
5,5-Diméthyl-2-(1-pipéridinylméthyl)-5,6-dihydrobenzo[h]quinazolin-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[h]quinazolin-4(1H)-one, 5,6-dihydro-5,5-dimethyl-2-(1-piperidinylmethyl)- [ACD/Index Name]
benzo[h]quinazolin-4-ol, 5,6-dihydro-5,5-dimethyl-2-(1-piperidinylmethyl)-
5,5-dimethyl-2-(piperidin-1-ylmethyl)-1,6-dihydrobenzo[h]quinazolin-4-one
5,5-dimethyl-2-(piperidin-1-ylmethyl)-5,6-dihydrobenzo[h]quinazolin-4-ol
5,5-Dimethyl-2-piperidin-1-ylmethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
5,5-Dimethyl-2-piperidin-1-ylmethyl-5,6-dihydro-benzo[h]quinazolin-4-ol
876723-21-6 [RN]

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

BAS 10307614 [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: 470.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.6±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 95.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 33.47
    ACD/KOC (pH 5.5): 194.75
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 453.42
    ACD/KOC (pH 7.4): 2638.31
    Polar Surface Area: 45 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 261.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  3.912
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -12.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2590
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9426  (months      )
   Biowin4 (Primary Survey Model) :   2.8711  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1413
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8097
 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):  2.67E-007 Pa (2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  2.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.4297 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.382E+006
      Log Koc:  6.140 

 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 = 2.328 (BCF = 213)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.351E+010  hours   (1.813E+009 days)
    Half-Life from Model Lake : 4.747E+011  hours   (1.978E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       7.76e-005       1.2          1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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