ChemSpider 2D Image | 1-(2-methyl-5-nitrobenzenesulfonyl)piperidine-4-carboxylic acid | C13H16N2O6S

1-(2-methyl-5-nitrobenzenesulfonyl)piperidine-4-carboxylic acid

  • Molecular FormulaC13H16N2O6S
  • Average mass328.341 Da
  • Monoisotopic mass328.072906 Da
  • ChemSpider ID2978759

More details:

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

1-(2-methyl-5-nitrobenzenesulfonyl)piperidine-4-carboxylic acid
1-(2-Methyl-5-nitro-benzenesulfonyl)-piperidine-4-carboxylic acid
1-[(2-Methyl-5-nitrophenyl)sulfonyl]-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-[(2-Methyl-5-nitrophenyl)sulfonyl]-4-piperidinecarboxylic acid [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(2-methyl-5-nitrophenyl)sulfonyl]- [ACD/Index Name]
722473-59-8 [RN]
Acide 1-[(2-méthyl-5-nitrophényl)sulfonyl]-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
MFCD03957015 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 561.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 293.6±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.63
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 225.1±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-010  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  181.2
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  522.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.322E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -11.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4136
   Biowin2 (Non-Linear Model)     :   0.0501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1136
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2899
 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):  4.85E-006 Pa (3.64E-008 mm Hg)
  Log Koa (Koawin est  ): 13.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.618 
       Octanol/air (Koa) model:  7.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1874 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.1
      Log Koc:  2.532 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+010  hours   (6.501E+008 days)
    Half-Life from Model Lake : 1.702E+011  hours   (7.092E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       2.31e-005       9.44         1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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