(2E)-3-(4-Methoxyphenyl)-1-(7-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-propen-1-one

Molecular FormulaC₂₃H₂₅NO₃
Average mass363.449 Da
Monoisotopic mass363.183441 Da
ChemSpider ID1089899

- Double-bond stereo

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Names and Synonyms

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

(2E)-3-(4-Methoxyphenyl)-1-(7-methoxy-2,2,4-trimethyl-1(2H)-chinolinyl)-2-propen-1-on [German] [ACD/IUPAC Name]

(2E)-3-(4-Méthoxyphényl)-1-(7-méthoxy-2,2,4-triméthyl-1(2H)-quinoléinyl)-2-propén-1-one [French] [ACD/IUPAC Name]

(2E)-3-(4-Methoxyphenyl)-1-(7-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-propen-1-one [ACD/IUPAC Name]

2-Propen-1-one, 3-(4-methoxyphenyl)-1-(7-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-, (2E)- [ACD/Index Name]

(2E)-3-(4-methoxyphenyl)-1-(7-methoxy-2,2,4-trimethyl(1,2-dihydroquinolyl))prop-2-en-1-one

(2E)-3-(4-methoxyphenyl)-1-(7-methoxy-2,2,4-trimethylquinolin-1(2H)-yl)prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-(7-methoxy-2,2,4-trimethylquinolin-1-yl)prop-2-en-1-one

3-(4-Methoxy-phenyl)-1-(7-methoxy-2,2,4-trimethyl-2H-quinolin-1-yl)-propenone

511309-60-7 [RN]

7-methoxy-1-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,2,4-trimethyl-1,2-dihydroquinoline

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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:	507.5±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	77.8±3.0 kJ/mol
Flash Point:	260.7±30.1 °C
Index of Refraction:	1.585
Molar Refractivity:	109.0±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.42
ACD/LogD (pH 5.5):	4.55
ACD/BCF (pH 5.5):	1687.25
ACD/KOC (pH 5.5):	7105.78
ACD/LogD (pH 7.4):	4.55
ACD/BCF (pH 7.4):	1687.26
ACD/KOC (pH 7.4):	7105.82
Polar Surface Area:	39 Å²
Polarizability:	43.2±0.5 10^-24cm³
Surface Tension:	41.1±3.0 dyne/cm
Molar Volume:	325.1±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.8E-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):  0.1854
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -9.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8646
   Biowin2 (Non-Linear Model)     :   0.9648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0134  (months      )
   Biowin4 (Primary Survey Model) :   3.5296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2937
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9964
 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):  1.31E-005 Pa (9.8E-008 mm Hg)
  Log Koa (Koawin est  ): 14.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.7289 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 260.3889 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.881 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.575 Min (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 =   112.261 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   104.777 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.872E+004
      Log Koc:  4.458 

 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 = 3.305 (BCF = 2020)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+008  hours   (6.04E+006 days)
    Half-Life from Model Lake : 1.581E+009  hours   (6.589E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.000354        0.65         1000       
   Water     5.39            1.44e+003    1000       
   Soil      69.3            2.88e+003    1000       
   Sediment  25.3            1.3e+004     0          
     Persistence Time: 3.72e+003 hr

Click to predict properties on the Chemicalize site

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(2E)-3-(4-Methoxyphenyl)-1-(7-methoxy-2,2,4-trimethyl-1(2H)-quinolinyl)-2-propen-1-one

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