ChemSpider 2D Image | 2-Furyl(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone | C23H23NO2

2-Furyl(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone

  • Molecular FormulaC23H23NO2
  • Average mass345.434 Da
  • Monoisotopic mass345.172882 Da
  • ChemSpider ID2969134

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

2-Furyl(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
2-Furyl(2,2,4-triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
2-Furyl(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
2-Furyl(2,2,4-trimethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)methanone
Furan-2-yl-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-methanone
Methanone, (3,4-dihydro-2,2,4-trimethyl-4-phenyl-1(2H)-quinolinyl)-2-furanyl- [ACD/Index Name]
1-(2-furoyl)-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinoline
2-furyl 2,2,4-trimethyl-4-phenyl(1,2,3,4-tetrahydroquinolyl) ketone
497242-79-2 [RN]
furan-2-yl(2,2,4-trimethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2873/0121071 [DBID]
TimTec1_003753 [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: 466.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 236.0±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5041.29
ACD/KOC (pH 5.5): 15555.01
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5041.39
ACD/KOC (pH 7.4): 15555.28
Polar Surface Area: 33 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 308.2±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-009  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  0.3421
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.135E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -6.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5535
   Biowin2 (Non-Linear Model)     :   0.2989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9793  (months      )
   Biowin4 (Primary Survey Model) :   3.2528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6860
 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):  4.16E-005 Pa (3.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0721 
       Octanol/air (Koa) model:  0.206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.723 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0258 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.359E+005
      Log Koc:  5.133 

 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 = 3.164 (BCF = 1458)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.568E+005  hours   (1.487E+004 days)
    Half-Life from Model Lake : 3.892E+006  hours   (1.622E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0315          4.42         1000       
   Water     7.03            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  22.4            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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