ChemSpider 2D Image | (2E)-3-Phenyl-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)-2-propen-1-one | C27H27NO

(2E)-3-Phenyl-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)-2-propen-1-one

  • Molecular FormulaC27H27NO
  • Average mass381.509 Da
  • Monoisotopic mass381.209259 Da
  • ChemSpider ID4495634
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Phenyl-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-Phényl-1-(2,2,4-triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-Phenyl-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-phenyl-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)prop-2-en-1-one
2-Propen-1-one, 1-(3,4-dihydro-2,2,4-trimethyl-4-phenyl-1(2H)-quinolinyl)-3-phenyl-, (2E)- [ACD/Index Name]
(E)-3-phenyl-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)prop-2-en-1-one
1-cinnamoyl-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinoline
300588-72-1 [RN]
3-Phenyl-1-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-propenone
c27h27no

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

BAS 00385400 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 499.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 218.3±19.9 °C
Index of Refraction: 1.607
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23240.21
ACD/KOC (pH 5.5): 46444.88
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23240.72
ACD/KOC (pH 7.4): 46445.90
Polar Surface Area: 20 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 348.5±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.01727
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.697E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -7.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6644
   Biowin2 (Non-Linear Model)     :   0.6069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9216  (months      )
   Biowin4 (Primary Survey Model) :   3.2056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0126
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8057
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 14.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  31.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6795 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.3395 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.831 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.044E+006
      Log Koc:  6.311 

 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 = 4.135 (BCF = 1.366e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.142E+006  hours   (1.309E+005 days)
    Half-Life from Model Lake : 3.427E+007  hours   (1.428E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.0238          4.89         1000       
   Water     2.06            1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  56.9            1.3e+004     0          
     Persistence Time: 4.83e+003 hr




                    

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