ChemSpider 2D Image | Ethyl 4-(8-quinolinylsulfonyl)-1-piperazinecarboxylate | C16H19N3O4S

Ethyl 4-(8-quinolinylsulfonyl)-1-piperazinecarboxylate

  • Molecular FormulaC16H19N3O4S
  • Average mass349.405 Da
  • Monoisotopic mass349.109619 Da
  • ChemSpider ID563728

More details:

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

1-Piperazinecarboxylic acid, 4-(8-quinolinylsulfonyl)-, ethyl ester [ACD/Index Name]
4-(8-Quinoléinylsulfonyl)-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-(Quinoline-8-sulfonyl)-piperazine-1-carboxylic acid ethyl ester
Ethyl 4-(8-quinolinylsulfonyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
ethyl 4-(quinolin-8-ylsulfonyl)piperazine-1-carboxylate
Ethyl-4-(8-chinolinylsulfonyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
112632-96-9 [RN]
342780-99-8 [RN]
ethyl 4-(8-quinolylsulfonyl)piperazinecarboxylate
ethyl 4-(quinoline-8-sulfonyl)piperazine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/37313007 [DBID]
BAS 03379591 [DBID]
MLS000077394 [DBID]
SMR000012283 [DBID]
ZINC00189723 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 537.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.8±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.07
    ACD/KOC (pH 5.5): 253.85
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.11
    ACD/KOC (pH 7.4): 254.53
    Polar Surface Area: 88 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 257.3±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-010  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  268.9
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3538.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -13.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6607
   Biowin2 (Non-Linear Model)     :   0.2802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1928
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2701
 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):  7.31E-006 Pa (5.48E-008 mm Hg)
  Log Koa (Koawin est  ): 15.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4309 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.166E+004
      Log Koc:  4.336 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.532 (BCF = 3.402)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.093E+012  hours   (8.719E+010 days)
    Half-Life from Model Lake : 2.283E+013  hours   (9.512E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.34e-007       5.3          1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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