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Search term: MF = 'C_{21}H_{25}N_{3}O_{4}S'
ChemSpider 2D Image | Methyl 6-[(4-phenyl-1-piperazinyl)sulfonyl]-3,4-dihydro-1(2H)-quinolinecarboxylate | C21H25N3O4S

Methyl 6-[(4-phenyl-1-piperazinyl)sulfonyl]-3,4-dihydro-1(2H)-quinolinecarboxylate

  • Molecular FormulaC21H25N3O4S
  • Average mass415.506 Da
  • Monoisotopic mass415.156586 Da
  • ChemSpider ID1244536

More details:

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

1(2H)-Quinolinecarboxylic acid, 3,4-dihydro-6-[(4-phenyl-1-piperazinyl)sulfonyl]-, methyl ester [ACD/Index Name]
6-[(4-Phényl-1-pipérazinyl)sulfonyl]-3,4-dihydro-1(2H)-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-[(4-phenyl-1-piperazinyl)sulfonyl]-3,4-dihydro-1(2H)-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-6-[(4-phenyl-1-piperazinyl)sulfonyl]-3,4-dihydro-1(2H)-chinolincarboxylat [German] [ACD/IUPAC Name]
727681-26-7 [RN]
methyl 6-(4-phenylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinoline-1-carboxylate
methyl 6-[(4-phenylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline-1-carboxylate
methyl 6-[(4-phenylpiperazin-1-yl)sulfonyl]-3,4-dihydroquinoline-1(2H)-carboxylate
methyl 6-[(4-phenylpiperazinyl)sulfonyl]-1,2,3,4-tetrahydroquinolinecarboxylate
MFCD06013830

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

A3785/0160684 [DBID]
BAS 14051356 [DBID]
NCGC00102664-01 [DBID]
ZINC01432327 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 605.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.0±34.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 111.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 166.76
    ACD/KOC (pH 5.5): 1275.28
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 206.18
    ACD/KOC (pH 7.4): 1576.80
    Polar Surface Area: 79 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 315.5±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-011  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  4.133
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  967.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.082E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -11.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5521
   Biowin2 (Non-Linear Model)     :   0.0906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0014  (months      )
   Biowin4 (Primary Survey Model) :   3.1588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4542
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6380
 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):  4.8E-007 Pa (3.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 388.7817 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.808 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.538E+004
      Log Koc:  4.404 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.743E-019  L/mol-sec
  Kb Half-Life at pH 8: 2.254E+016  years  
  Kb Half-Life at pH 7: 2.254E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.801 (BCF = 63.18)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.548E+010  hours   (6.45E+008 days)
    Half-Life from Model Lake : 1.689E+011  hours   (7.036E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.000141        0.631        1000       
   Water     9.81            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.451           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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