ChemSpider 2D Image | 1-[3-Chloro-4-(3,4-dihydro-1(2H)-quinolinylsulfonyl)phenyl]-2-pyrrolidinone | C19H19ClN2O3S

1-[3-Chloro-4-(3,4-dihydro-1(2H)-quinolinylsulfonyl)phenyl]-2-pyrrolidinone

  • Molecular FormulaC19H19ClN2O3S
  • Average mass390.884 Da
  • Monoisotopic mass390.080475 Da
  • ChemSpider ID4456282

More details:

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

1-[3-Chlor-4-(3,4-dihydro-1(2H)-chinolinylsulfonyl)phenyl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-[3-Chloro-4-(3,4-dihydro-1(2H)-quinoléinylsulfonyl)phényl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-[3-Chloro-4-(3,4-dihydro-1(2H)-quinolinylsulfonyl)phenyl]-2-pyrrolidinone [ACD/IUPAC Name]
1-[3-Chloro-4-(3,4-dihydro-2H-quinoline-1-sulfonyl)-phenyl]-pyrrolidin-2-one
2-Pyrrolidinone, 1-[3-chloro-4-[(3,4-dihydro-1(2H)-quinolinyl)sulfonyl]phenyl]- [ACD/Index Name]
1-[3-chloro-4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)phenyl]pyrrolidin-2-one
1-[3-chloro-4-(1,2,3,4-tetrahydroquinolylsulfonyl)phenyl]pyrrolidin-2-one
1-[3-chloro-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]pyrrolidin-2-one
1-[3-chloro-4-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)phenyl]pyrrolidin-2-one
727670-78-2 [RN]
More...

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

A3752/0159061 [DBID]
BAS 14051282 [DBID]
ZINC04520594 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 652.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.5±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 101.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.65
    ACD/KOC (pH 5.5): 1113.39
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.65
    ACD/KOC (pH 7.4): 1113.39
    Polar Surface Area: 66 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 277.6±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.7987
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.392E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -8.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6439
   Biowin2 (Non-Linear Model)     :   0.2160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9997  (months      )
   Biowin4 (Primary Survey Model) :   3.2553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2175
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5239
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 13.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  3.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6740 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.336E+004
      Log Koc:  4.523 

 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 = 2.582 (BCF = 381.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.686E+007  hours   (1.536E+006 days)
    Half-Life from Model Lake : 4.022E+008  hours   (1.676E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.0671          7            1000       
   Water     9.88            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  5.55            1.3e+004     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement