ChemSpider 2D Image | Ethyl 1-[(2-nitrophenyl)sulfonyl]-3-piperidinecarboxylate | C14H18N2O6S

Ethyl 1-[(2-nitrophenyl)sulfonyl]-3-piperidinecarboxylate

  • Molecular FormulaC14H18N2O6S
  • Average mass342.367 Da
  • Monoisotopic mass342.088562 Da
  • ChemSpider ID2178573

More details:

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

1-[(2-Nitrophényl)sulfonyl]-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[(2-nitrophenyl)sulfonyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(2-nitrophenyl)sulfonyl]-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(2-nitrophenyl)sulfonyl]-3-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(2-Nitro-benzenesulfonyl)-piperidine-3-carboxylic acid ethyl ester
349622-94-2 [RN]
ethyl 1-((2-nitrophenyl)sulfonyl)piperidine-3-carboxylate
ETHYL 1-(2-NITROBENZENESULFONYL)PIPERIDINE-3-CARBOXYLATE
ethyl 1-[(2-nitrophenyl)sulfonyl]piperidine-3-carboxylate
MFCD02861847

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 492.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.4±31.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 82.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.00
    ACD/KOC (pH 5.5): 406.55
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.00
    ACD/KOC (pH 7.4): 406.55
    Polar Surface Area: 118 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 250.7±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.46E-007 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):  38.26
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.733E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -8.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4537
   Biowin2 (Non-Linear Model)     :   0.4300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0238
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0820
 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):  3.28E-005 Pa (2.46E-007 mm Hg)
  Log Koa (Koawin est  ): 11.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0915 
       Octanol/air (Koa) model:  0.0347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8178 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2072
      Log Koc:  3.316 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.982 (BCF = 9.59)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.135E+007  hours   (1.723E+006 days)
    Half-Life from Model Lake : 4.511E+008  hours   (1.879E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00134         9.57         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0976          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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