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Search term: MF = 'C_{23}H_{26}N_{2}O_{2}'
ChemSpider 2D Image | 1,5-Di(3,4-dihydro-1(2H)-quinolinyl)-1,5-pentanedione | C23H26N2O2

1,5-Di(3,4-dihydro-1(2H)-quinolinyl)-1,5-pentanedione

  • Molecular FormulaC23H26N2O2
  • Average mass362.465 Da
  • Monoisotopic mass362.199432 Da
  • ChemSpider ID873595

More details:

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

1,5-Bis-(3,4-dihydro-2H-quinolin-1-yl)-pentane-1,5-dione
1,5-Di(3,4-dihydro-1(2H)-chinolinyl)-1,5-pentandion [German] [ACD/IUPAC Name]
1,5-Di(3,4-dihydro-1(2H)-quinoléinyl)-1,5-pentanedione [French] [ACD/IUPAC Name]
1,5-Di(3,4-dihydro-1(2H)-quinolinyl)-1,5-pentanedione [ACD/IUPAC Name]
1,5-Pentanedione, 1,5-bis(3,4-dihydro-1(2H)-quinolinyl)- [ACD/Index Name]
1,1'-(1,5-dioxo-1,5-pentanediyl)bis-1,2,3,4-tetrahydroquinoline
1,1'-(1,5-dioxopentane-1,5-diyl)bis-1,2,3,4-tetrahydroquinoline
1,5-bis(3,4-dihydro-2H-quinolin-1-yl)pentane-1,5-dione
1,5-di(1,2,3,4-tetrahydroquinolyl)pentane-1,5-dione
1,5-di(3,4-dihydroquinolin-1(2H)-yl)pentane-1,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13034650 [DBID]
BAS 02932517 [DBID]
MLS000110492 [DBID]
SMR000106421 [DBID]
TimTec1_002971 [DBID]
ZINC00671694 [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: 666.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 319.7±23.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1068.79
    ACD/KOC (pH 5.5): 5124.71
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1068.88
    ACD/KOC (pH 7.4): 5125.15
    Polar Surface Area: 41 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 305.1±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-011  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  2.656
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -7.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1046
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1400  (months      )
   Biowin4 (Primary Survey Model) :   3.5986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0685
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7088
 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):  1.11E-006 Pa (8.33E-009 mm Hg)
  Log Koa (Koawin est  ): 11.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  0.172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1644 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.033E+005
      Log Koc:  5.014 

 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 = 2.268 (BCF = 185.5)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.406E+006  hours   (1.836E+005 days)
    Half-Life from Model Lake : 4.806E+007  hours   (2.003E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0662          5.12         1000       
   Water     11.1            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  2.35            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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