ChemSpider 2D Image | 4-[4-(Diethylamino)phenyl]-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone | C28H39N3O2

4-[4-(Diethylamino)phenyl]-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone

  • Molecular FormulaC28H39N3O2
  • Average mass449.628 Da
  • Monoisotopic mass449.304230 Da
  • ChemSpider ID2410348

More details:

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

4-[4-(Diethylamino)phenyl]-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-chinolinon [German] [ACD/IUPAC Name]
4-[4-(Diéthylamino)phényl]-2,7,7-triméthyl-3-(1-pipéridinylcarbonyl)-4,6,7,8-tétrahydro-5(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-[4-(Diethylamino)phenyl]-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone [ACD/IUPAC Name]
5(1H)-Quinolinone, 4-[4-(diethylamino)phenyl]-4,6,7,8-tetrahydro-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)- [ACD/Index Name]
4-(4-Diethylamino-phenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-3-(piperidin-1-ylcarbonyl)-4,6,7,8-tetrahydroquinolin-5(1H)-one
4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-3-(piperidinocarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone
4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-3-(piperidylcarbonyl)-1,4,6,7,8-pentahydroquinolin-5-one
MFCD04057044
piperidine, 1-[[4-[4-(diethylamino)phenyl]-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-3-quinolinyl]carbonyl]-

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

BAS 09589213 [DBID]
EU-0065664 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 636.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.0±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 173.46
ACD/KOC (pH 5.5): 719.88
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1586.41
ACD/KOC (pH 7.4): 6583.97
Polar Surface Area: 53 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 392.9±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-013  (Modified Grain method)
    Subcooled liquid VP: 2.38E-010 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):  0.04696
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5698
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6115  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9155  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0045
 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):  3.17E-008 Pa (2.38E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.5 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.6473 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.666 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  2.618E+005
      Log Koc:  5.418 

 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 = 3.361 (BCF = 2295)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.162E+008  hours   (4.842E+006 days)
    Half-Life from Model Lake : 1.268E+009  hours   (5.282E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00353         0.503        1000       
   Water     3.47            4.32e+003    1000       
   Soil      66.4            8.64e+003    1000       
   Sediment  30.1            3.89e+004    0          
     Persistence Time: 6.5e+003 hr

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