ChemSpider 2D Image | 2-[(Dimethylamino)methyl]-5,5-diethyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one | C19H25N3O

2-[(Dimethylamino)methyl]-5,5-diethyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one

  • Molecular FormulaC19H25N3O
  • Average mass311.421 Da
  • Monoisotopic mass311.199768 Da
  • ChemSpider ID1435776

More details:

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

2-[(Dimethylamino)methyl]-5,5-diethyl-5,6-dihydrobenzo[h]chinazolin-4(1H)-on [German] [ACD/IUPAC Name]
2-[(Dimethylamino)methyl]-5,5-diethyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one [ACD/IUPAC Name]
2-[(Diméthylamino)méthyl]-5,5-diéthyl-5,6-dihydrobenzo[h]quinazolin-4(1H)-one [French] [ACD/IUPAC Name]
Benzo[h]quinazolin-4(1H)-one, 2-[(dimethylamino)methyl]-5,5-diethyl-5,6-dihydro- [ACD/Index Name]
2-[(dimethylamino)methyl]-5,5-diethyl-1,6-dihydrobenzo[h]quinazolin-4-one
2-Dimethylaminomethyl-5,5-diethyl-5,6-dihydro-benzo[h]quinazolin-4-ol
879445-76-8 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 440.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.3±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 93.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 17.46
    ACD/KOC (pH 5.5): 117.58
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 264.18
    ACD/KOC (pH 7.4): 1779.48
    Polar Surface Area: 45 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 272.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-011  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  9.702
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2648
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9692  (months      )
   Biowin4 (Primary Survey Model) :   2.8884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1045
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3168
 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):  1E-006 Pa (7.5E-009 mm Hg)
  Log Koa (Koawin est  ): 15.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3 
       Octanol/air (Koa) model:  516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.6498 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 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    :  7.128E+005
      Log Koc:  5.853 

 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 = 2.037 (BCF = 108.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+010  hours   (1.042E+009 days)
    Half-Life from Model Lake : 2.729E+011  hours   (1.137E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       3.46e-005       1.33         1000       
   Water     9.12            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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