ChemSpider 2D Image | 4-Hydroxy-1-(phenylsulfonyl)proline | C11H13NO5S

4-Hydroxy-1-(phenylsulfonyl)proline

  • Molecular FormulaC11H13NO5S
  • Average mass271.290 Da
  • Monoisotopic mass271.051453 Da
  • ChemSpider ID11648506

More details:

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

1-(benzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
16257-76-4 [RN]
4-Hydroxy-1-(phenylsulfonyl)prolin [German] [ACD/IUPAC Name]
4-Hydroxy-1-(phenylsulfonyl)proline [ACD/IUPAC Name]
4-Hydroxy-1-(phénylsulfonyl)proline [French] [ACD/IUPAC Name]
4-hydroxy-1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid
Proline, 4-hydroxy-1-(phenylsulfonyl)- [ACD/Index Name]
MFCD09045729 [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: 520.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 268.9±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 63.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.10
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 73.2±3.0 dyne/cm
Molar Volume: 176.3±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  1.06e+005
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6991e+005 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 :   8.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.435E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -12.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9779
   Biowin2 (Non-Linear Model)     :   0.9380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1462  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3528
   Biowin6 (MITI Non-Linear Model):   0.0869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7355
 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):  7.29E-007 Pa (5.47E-009 mm Hg)
  Log Koa (Koawin est  ): 12.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11 
       Octanol/air (Koa) model:  0.254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0455 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+011  hours   (4.683E+009 days)
    Half-Life from Model Lake : 1.226E+012  hours   (5.109E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.18e-005       9.86         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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