ChemSpider 2D Image | (3R)-1-(2-Naphthylsulfonyl)-3-piperidinecarboxylic acid | C16H17NO4S

(3R)-1-(2-Naphthylsulfonyl)-3-piperidinecarboxylic acid

  • Molecular FormulaC16H17NO4S
  • Average mass319.375 Da
  • Monoisotopic mass319.087830 Da
  • ChemSpider ID5418806

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-1-(2-Naphthylsulfonyl)-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
(3R)-1-(2-Naphthylsulfonyl)-3-piperidinecarboxylic acid [ACD/IUPAC Name]
(3r)-1-(Naphthalen-2-Ylsulfonyl)piperidine-3-Carboxylic Acid
3-Piperidinecarboxylic acid, 1-(2-naphthalenylsulfonyl)-, (3R)- [ACD/Index Name]
Acide (3R)-1-(2-naphtylsulfonyl)-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
(3R)-1-(NAPHTHALENE-2-SULFONYL)PIPERIDINE-3-CARBOXYLIC ACID
(R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid
(R)-1-(Naphthalene-2-sulfonyl)-piperidine-3-carboxylic acid
[1187928-75-1] [RN]
0SL
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 557.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 290.7±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 84.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 4.26
    ACD/KOC (pH 5.5): 42.26
    ACD/LogD (pH 7.4): -0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 231.1±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  102.1
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.078 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 :   1.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6682
   Biowin2 (Non-Linear Model)     :   0.2925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8580  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7725  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0920
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0858
 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):  3.93E-006 Pa (2.95E-008 mm Hg)
  Log Koa (Koawin est  ): 12.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  2.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5334 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.070 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1981
      Log Koc:  3.297 

 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: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.884E+008  hours   (2.868E+007 days)
    Half-Life from Model Lake :  7.51E+009  hours   (3.129E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.00116         8.14         1000       
   Water     17.5            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.193           3.24e+003    0          
     Persistence Time: 766 hr

    Click to predict properties on the Chemicalize site


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