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Search term: ZNTPIPUFVWSMRA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-(3,4-Dihydro-1(2H)-quinolinyl)-3,3-diphenyl-1-propanone | C24H23NO

1-(3,4-Dihydro-1(2H)-quinolinyl)-3,3-diphenyl-1-propanone

  • Molecular FormulaC24H23NO
  • Average mass341.445 Da
  • Monoisotopic mass341.177979 Da
  • ChemSpider ID1261165

More details:

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

1-(3,4-Dihydro-1(2H)-chinolinyl)-3,3-diphenyl-1-propanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-3,3-diphényl-1-propanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-3,3-diphenyl-1-propanone [ACD/IUPAC Name]
1-(3,4-dihydro-2H-quinolin-1-yl)-3,3-diphenylpropan-1-one
1-Propanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-3,3-diphenyl- [ACD/Index Name]
3,3-diphenyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
1-(3,3-diphenylpropanoyl)-1,2,3,4-tetrahydroquinoline
1-(3,4-Dihydro-2H-quinolin-1-yl)-3,3-diphenyl-propan-1-one
1-(3,4-dihydroquinolin-1(2H)-yl)-3,3-diphenylpropan-1-one
MFCD01196506
More...

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

ChemDiv1_020811 [DBID]
ZINC01471477 [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: 567.2±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 271.3±21.0 °C
Index of Refraction: 1.616
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7952.63
ACD/KOC (pH 5.5): 21556.14
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7952.97
ACD/KOC (pH 7.4): 21557.06
Polar Surface Area: 20 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 299.6±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-009  (Modified Grain method)
    Subcooled liquid VP: 9.56E-008 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):  0.2681
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.782E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -7.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1607
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0386
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0486
 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):  1.27E-005 Pa (9.56E-008 mm Hg)
  Log Koa (Koawin est  ): 12.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0788 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.202 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.383E+005
      Log Koc:  5.731 

 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 = 3.281 (BCF = 1910)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+006  hours   (6.376E+004 days)
    Half-Life from Model Lake : 1.669E+007  hours   (6.956E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.0375          6.41         1000       
   Water     7.87            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  25.9            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

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