ChemSpider 2D Image | 4-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-[2-(4-fluorophenyl)ethyl]-2-pyrrolidinone | C22H23FN2O2

4-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-[2-(4-fluorophenyl)ethyl]-2-pyrrolidinone

  • Molecular FormulaC22H23FN2O2
  • Average mass366.429 Da
  • Monoisotopic mass366.174347 Da
  • ChemSpider ID4997850

More details:

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

2-Pyrrolidinone, 4-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-[2-(4-fluorophenyl)ethyl]- [ACD/Index Name]
4-(3,4-Dihydro-2(1H)-isochinolinylcarbonyl)-1-[2-(4-fluorphenyl)ethyl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinoléinylcarbonyl)-1-[2-(4-fluorophényl)éthyl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
4-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-1-[2-(4-fluorophenyl)ethyl]-2-pyrrolidinone [ACD/IUPAC Name]
1-[2-(4-fluorophenyl)ethyl]-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)pyrrolidin-2-one
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
4-(3,4-Dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-fluoro-phenyl)-ethyl]-pyrrolidin-2-one
4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
isoquinoline, 2-[[1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl]carbonyl]-1,2,3,4-tetrahydro-
MFCD07401042

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

ASN 13780805 [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: 601.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.3±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 266.18
    ACD/KOC (pH 5.5): 1894.74
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 266.18
    ACD/KOC (pH 7.4): 1894.74
    Polar Surface Area: 41 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 293.4±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-011  (Modified Grain method)
    Subcooled liquid VP: 8.18E-009 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):  12.36
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.473E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -11.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2927
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7243  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0877
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6086
 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-006 Pa (8.18E-009 mm Hg)
  Log Koa (Koawin est  ): 14.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.1994 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.939E+005
      Log Koc:  5.468 

 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 = 1.644 (BCF = 44.1)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.226E+009  hours   (2.594E+008 days)
    Half-Life from Model Lake : 6.793E+010  hours   (2.83E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       5.93e-005       3.66         1000       
   Water     6.6             4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.206           3.89e+004    0          
     Persistence Time: 6.6e+003 hr

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