ChemSpider 2D Image | 4-(3-Hydroxyphenyl)-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone | C24H30N2O3

4-(3-Hydroxyphenyl)-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone

  • Molecular FormulaC24H30N2O3
  • Average mass394.507 Da
  • Monoisotopic mass394.225647 Da
  • ChemSpider ID2410344

More details:

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

4-(3-Hydroxyphenyl)-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-chinolinon [German] [ACD/IUPAC Name]
4-(3-Hydroxyphényl)-2,7,7-triméthyl-3-(1-pipéridinylcarbonyl)-4,6,7,8-tétrahydro-5(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(3-Hydroxyphenyl)-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone [ACD/IUPAC Name]
5(1H)-Quinolinone, 4,6,7,8-tetrahydro-4-(3-hydroxyphenyl)-2,7,7-trimethyl-3-(1-piperidinylcarbonyl)- [ACD/Index Name]
4-(3-hydroxyphenyl)-2,7,7-trimethyl-3-(piperidin-1-ylcarbonyl)-4,6,7,8-tetrahydroquinolin-5(1H)-one
4-(3-hydroxyphenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
4-(3-Hydroxy-phenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
4-(3-hydroxyphenyl)-2,7,7-trimethyl-3-(piperidinocarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone
4-(3-hydroxyphenyl)-2,7,7-trimethyl-3-(piperidylcarbonyl)-1,4,6,7,8-pentahydroquinolin-5-one
669735-66-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09589208 [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: 618.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 328.0±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 112.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 171.14
    ACD/KOC (pH 5.5): 1381.08
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 170.28
    ACD/KOC (pH 7.4): 1374.12
    Polar Surface Area: 70 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 55.3±5.0 dyne/cm
    Molar Volume: 319.4±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-013  (Modified Grain method)
    Subcooled liquid VP: 9.05E-011 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):  9.926
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1597.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       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]:  2.275E-014 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)         :   0.9171
   Biowin2 (Non-Linear Model)     :   0.6265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0445  (months      )
   Biowin4 (Primary Survey Model) :   3.3228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7418
 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):  1.21E-008 Pa (9.05E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  249 
       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 = 257.7883 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.874 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.438E+005
      Log Koc:  5.387 

 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 = 2.098 (BCF = 125.3)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.112E+010  hours   (2.13E+009 days)
    Half-Life from Model Lake : 5.577E+011  hours   (2.324E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.00156         0.649        1000       
   Water     9.41            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.12            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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