(2E)-1-(3,4-Dihydro-1(2H)-quinolinyl)-3-(1-naphthyl)-2-propen-1-one

Molecular FormulaC₂₂H₁₉NO
Average mass313.392 Da
Monoisotopic mass313.146667 Da
ChemSpider ID1251854

- 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-(3,4-Dihydro-1(2H)-chinolinyl)-3-(1-naphthyl)-2-propen-1-on [German] [ACD/IUPAC Name]

(2E)-1-(3,4-Dihydro-1(2H)-quinoléinyl)-3-(1-naphtyl)-2-propén-1-one [French] [ACD/IUPAC Name]

(2E)-1-(3,4-Dihydro-1(2H)-quinolinyl)-3-(1-naphthyl)-2-propen-1-one [ACD/IUPAC Name]

2-Propen-1-one, 1-(3,4-dihydro-1(2H)-quinolinyl)-3-(1-naphthalenyl)-, (2E)- [ACD/Index Name]

(2E)-1-(3,4-dihydroquinolin-1(2H)-yl)-3-(naphthalen-1-yl)prop-2-en-1-one

(2E)-3-naphthyl-1-(1,2,3,4-tetrahydroquinolyl)prop-2-en-1-one

(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one

(E)-1-[3,4-dihydro-1(2H)-quinolinyl]-3-(1-naphthyl)-2-propen-1-one

1-(3,4-Dihydro-2H-quinolin-1-yl)-3-naphthalen-1-yl-propenone

1-[(2E)-3-(1-naphthyl)-2-propenoyl]-1,2,3,4-tetrahydroquinoline

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

AN-329/14475067 [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:	1.2±0.1 g/cm³
Boiling Point:	493.0±25.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	76.0±3.0 kJ/mol
Flash Point:	231.2±14.4 °C
Index of Refraction:	1.689
Molar Refractivity:	99.9±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	1

ACD/LogP:	5.47
ACD/LogD (pH 5.5):	4.61
ACD/BCF (pH 5.5):	1878.88
ACD/KOC (pH 5.5):	7674.51
ACD/LogD (pH 7.4):	4.61
ACD/BCF (pH 7.4):	1878.94
ACD/KOC (pH 7.4):	7674.75
Polar Surface Area:	20 Å²
Polarizability:	39.6±0.5 10^-24cm³
Surface Tension:	54.5±3.0 dyne/cm
Molar Volume:	261.6±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.5368
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8632
   Biowin2 (Non-Linear Model)     :   0.8614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0071
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2904
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 13.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  3.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4467 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.1067 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.055 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.971 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.583E+005
      Log Koc:  5.199 

 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 = 3.160 (BCF = 1444)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.513E+006  hours   (2.297E+005 days)
    Half-Life from Model Lake : 6.014E+007  hours   (2.506E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0112          3.55         1000       
   Water     8.44            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  19.7            8.1e+003     0          
     Persistence Time: 2.13e+003 hr

Click to predict properties on the Chemicalize site

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(2E)-1-(3,4-Dihydro-1(2H)-quinolinyl)-3-(1-naphthyl)-2-propen-1-one

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