(2E)-1-(2,2,4,6,7-Pentamethyl-1(2H)-quinolinyl)-3-phenyl-2-propen-1-one

Molecular FormulaC₂₃H₂₅NO
Average mass331.451 Da
Monoisotopic mass331.193604 Da
ChemSpider ID1507420

- Double-bond stereo

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Names and Synonyms
Database ID(s)

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

(2E)-1-(2,2,4,6,7-Pentamethyl-1(2H)-chinolinyl)-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]

(2E)-1-(2,2,4,6,7-Pentaméthyl-1(2H)-quinoléinyl)-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]

(2E)-1-(2,2,4,6,7-Pentamethyl-1(2H)-quinolinyl)-3-phenyl-2-propen-1-one [ACD/IUPAC Name]

2-Propen-1-one, 1-(2,2,4,6,7-pentamethyl-1(2H)-quinolinyl)-3-phenyl-, (2E)- [ACD/Index Name]

(2E)-1-(2,2,4,6,7-pentamethyl(1,2-dihydroquinolyl))-3-phenylprop-2-en-1-one

(2E)-1-(2,2,4,6,7-pentamethylquinolin-1(2H)-yl)-3-phenylprop-2-en-1-one

(E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)-3-phenylprop-2-en-1-one

1-(2,2,4,6,7-Pentamethyl-2H-quinolin-1-yl)-3-phenyl-propenone

2,2,4,6,7-pentamethyl-1-[(2E)-3-phenylprop-2-enoyl]-1,2-dihydroquinoline

371204-71-6 [RN]

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

ZINC02370991 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.1±0.1 g/cm³
Boiling Point:	474.9±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization:	73.8±3.0 kJ/mol
Flash Point:	212.0±19.9 °C
Index of Refraction:	1.596
Molar Refractivity:	105.3±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	1

ACD/LogP:	6.45
ACD/LogD (pH 5.5):	5.43
ACD/BCF (pH 5.5):	7906.04
ACD/KOC (pH 5.5):	21465.38
ACD/LogD (pH 7.4):	5.43
ACD/BCF (pH 7.4):	7906.73
ACD/KOC (pH 7.4):	21467.26
Polar Surface Area:	20 Å²
Polarizability:	41.7±0.5 10^-24cm³
Surface Tension:	40.8±3.0 dyne/cm
Molar Volume:	309.7±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-009  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  0.04618
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.442E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -6.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8534
   Biowin2 (Non-Linear Model)     :   0.9023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0727  (months      )
   Biowin4 (Primary Survey Model) :   3.2893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0805
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7187
 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):  5.23E-005 Pa (3.92E-007 mm Hg)
  Log Koa (Koawin est  ): 13.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0574 
       Octanol/air (Koa) model:  3.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.5734 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 149.2334 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.876 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.860 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.700000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.871 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.518E+005
      Log Koc:  5.181 

 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 = 4.024 (BCF = 1.056e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.977E+005  hours   (1.657E+004 days)
    Half-Life from Model Lake : 4.339E+006  hours   (1.808E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.00747         0.905        1000       
   Water     2.48            1.44e+003    1000       
   Soil      39.5            2.88e+003    1000       
   Sediment  58.1            1.3e+004     0          
     Persistence Time: 4.3e+003 hr

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(2E)-1-(2,2,4,6,7-Pentamethyl-1(2H)-quinolinyl)-3-phenyl-2-propen-1-one

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