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ChemSpider 2D Image | Ethyl 4-[(4-methoxy-1-naphthyl)sulfonyl]-1-piperazinecarboxylate | C18H22N2O5S

Ethyl 4-[(4-methoxy-1-naphthyl)sulfonyl]-1-piperazinecarboxylate

  • Molecular FormulaC18H22N2O5S
  • Average mass378.443 Da
  • Monoisotopic mass378.124939 Da
  • ChemSpider ID925594

More details:

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

1-Piperazinecarboxylic acid, 4-[(4-methoxy-1-naphthalenyl)sulfonyl]-, ethyl ester [ACD/Index Name]
4-(4-Methoxy-naphthalene-1-sulfonyl)-piperazine-1-carboxylic acid ethyl ester
4-[(4-Méthoxy-1-naphtyl)sulfonyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(4-methoxy-1-naphthyl)sulfonyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[(4-methoxy-1-naphthyl)sulfonyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
694466-29-0 [RN]
AC1LLJOC
AGN-PC-0K0BAT
CHEMBL1388179
ethyl 4-((4-methoxynaphthalen-1-yl)sulfonyl)piperazine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06731483 [DBID]
MLS000099530 [DBID]
SMR000074230 [DBID]
ZINC00802659 [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: 554.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.3±32.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 99.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.69
    ACD/KOC (pH 5.5): 984.81
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.69
    ACD/KOC (pH 7.4): 984.81
    Polar Surface Area: 85 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 288.1±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  20.29
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.344E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -12.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7788
   Biowin2 (Non-Linear Model)     :   0.7094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0835
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1717
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  130 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0439 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.574E+004
      Log Koc:  4.197 

 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 = 1.384 (BCF = 24.23)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.806E+010  hours   (2.002E+009 days)
    Half-Life from Model Lake : 5.243E+011  hours   (2.184E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       1.27e-005       4.2          1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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