ChemSpider 2D Image | 5-Ethyl-2-[(3-hydroxypropyl)amino]-5-methyl-3-(4-methylphenyl)-5,6-dihydrobenzo[h]quinazolin-4(3H)-one | C25H29N3O2

5-Ethyl-2-[(3-hydroxypropyl)amino]-5-methyl-3-(4-methylphenyl)-5,6-dihydrobenzo[h]quinazolin-4(3H)-one

  • Molecular FormulaC25H29N3O2
  • Average mass403.517 Da
  • Monoisotopic mass403.225983 Da
  • ChemSpider ID2218532

More details:

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

5-Ethyl-2-[(3-hydroxypropyl)amino]-5-methyl-3-(4-methylphenyl)-5,6-dihydrobenzo[h]chinazolin-4(3H)-on [German] [ACD/IUPAC Name]
5-Ethyl-2-[(3-hydroxypropyl)amino]-5-methyl-3-(4-methylphenyl)-5,6-dihydrobenzo[h]quinazolin-4(3H)-one [ACD/IUPAC Name]
5-Éthyl-2-[(3-hydroxypropyl)amino]-5-méthyl-3-(4-méthylphényl)-5,6-dihydrobenzo[h]quinazolin-4(3H)-one [French] [ACD/IUPAC Name]
Benzo[h]quinazolin-4(3H)-one, 5-ethyl-5,6-dihydro-2-[(3-hydroxypropyl)amino]-5-methyl-3-(4-methylphenyl)- [ACD/Index Name]
5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3-(4-methylphenyl)-6H-benzo[h]quinazolin-4-one
5-ETHYL-2-[(3-HYDROXYPROPYL)AMINO]-5-METHYL-3-(4-METHYLPHENYL)-6H-BENZO[H]QUINAZOLIN-4-ONE
694462-73-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 591.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 311.3±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 119.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1618.77
    ACD/KOC (pH 5.5): 6898.01
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1618.89
    ACD/KOC (pH 7.4): 6898.51
    Polar Surface Area: 65 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 338.3±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-015  (Modified Grain method)
    Subcooled liquid VP: 5.99E-013 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):  0.03687
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.067E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -15.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8497
   Biowin2 (Non-Linear Model)     :   0.6268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0514  (months      )
   Biowin4 (Primary Survey Model) :   3.3099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1170
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2454
 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):  7.99E-011 Pa (5.99E-013 mm Hg)
  Log Koa (Koawin est  ): 21.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+004 
       Octanol/air (Koa) model:  8.24E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.9022 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.963E+004
      Log Koc:  4.843 

 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 = 3.066 (BCF = 1164)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.008E+014  hours   (1.253E+013 days)
    Half-Life from Model Lake : 3.281E+015  hours   (1.367E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       2.81e-005       1.78         1000       
   Water     3.18            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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