ChemSpider 2D Image | (2-Phenyl-4-quinolinyl)(1-pyrrolidinyl)methanone | C20H18N2O

(2-Phenyl-4-quinolinyl)(1-pyrrolidinyl)methanone

  • Molecular FormulaC20H18N2O
  • Average mass302.370 Da
  • Monoisotopic mass302.141907 Da
  • ChemSpider ID662779

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

(2-Phenyl-4-chinolinyl)(1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
(2-Phényl-4-quinoléinyl)(1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
(2-Phenyl-4-quinolinyl)(1-pyrrolidinyl)methanone [ACD/IUPAC Name]
(2-phenylquinolin-4-yl)(pyrrolidin-1-yl)methanone
(2-Phenyl-quinolin-4-yl)-pyrrolidin-1-yl-methanone
Methanone, (2-phenyl-4-quinolinyl)-1-pyrrolidinyl- [ACD/Index Name]
(2-phenylquinolin-4-yl)-pyrrolidin-1-ylmethanone
2-phenyl-4-(1-pyrrolidinylcarbonyl)quinoline
2-PHENYL-4-(PYRROLIDINE-1-CARBONYL)QUINOLINE
88067-74-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01129689 [DBID]
BIM-0035626.P001 [DBID]
CBMicro_035688 [DBID]
EU-0063736 [DBID]
ZINC00217347 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 527.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.9±26.8 °C
    Index of Refraction: 1.661
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 174.88
    ACD/KOC (pH 5.5): 1400.41
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.88
    ACD/KOC (pH 7.4): 1408.39
    Polar Surface Area: 33 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 249.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  11.92
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.505E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -11.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9418
   Biowin2 (Non-Linear Model)     :   0.9610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1003
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9480
 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):  1.09E-005 Pa (8.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2355 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.576E+005
      Log Koc:  5.198 

 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 = 2.004 (BCF = 100.9)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+010  hours   (5.211E+008 days)
    Half-Life from Model Lake : 1.364E+011  hours   (5.685E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       9.41e-006       7.5          1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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