ChemSpider 2D Image | 3-[(diethylamino)methyl]-2-methylbenzo[h]quinolin-4-ol | C19H22N2O

3-[(diethylamino)methyl]-2-methylbenzo[h]quinolin-4-ol

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID636625

More details:






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

3-[(Diethylamino)methyl]-2-methylbenzo[h]chinolin-4(1H)-on [German] [ACD/IUPAC Name]
3-[(Diéthylamino)méthyl]-2-méthylbenzo[h]quinoléin-4(1H)-one [French] [ACD/IUPAC Name]
3-[(Diethylamino)methyl]-2-methylbenzo[h]quinolin-4(1H)-one [ACD/IUPAC Name]
3-[(diethylamino)methyl]-2-methylbenzo[h]quinolin-4-ol
Benzo[h]quinolin-4(1H)-one, 3-[(diethylamino)methyl]-2-methyl- [ACD/Index Name]
benzo[h]quinolin-4-ol, 3-[(diethylamino)methyl]-2-methyl-
3-(diethylaminomethyl)-2-methyl-1H-benzo[h]quinolin-4-one
307528-98-9 [RN]
AC1LE1U7
AKOS002321547
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 437.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.4±28.7 °C
Index of Refraction: 1.599
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 32 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 266.5±3.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
    Subcooled liquid VP: 7.72E-007 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):  84.17
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.554 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.456E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -10.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1752
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1364  (months      )
   Biowin4 (Primary Survey Model) :   3.0044  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0897
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6418
 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):  0.000103 Pa (7.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  57.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.513 
       Mackay model           :  0.7 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.7884 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.487E+004
      Log Koc:  4.542 

 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 = 1.349 (BCF = 22.35)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.72E+009  hours   (7.167E+007 days)
    Half-Life from Model Lake : 1.877E+010  hours   (7.819E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       6.74e-006       0.969        1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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