ChemSpider 2D Image | 1-(Phenylsulfonyl)proline | C11H13NO4S

1-(Phenylsulfonyl)proline

  • Molecular FormulaC11H13NO4S
  • Average mass255.290 Da
  • Monoisotopic mass255.056534 Da
  • ChemSpider ID2114519

More details:

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

1-(Phenylsulfonyl)prolin [German] [ACD/IUPAC Name]
1-(Phenylsulfonyl)proline [ACD/IUPAC Name]
1-(Phénylsulfonyl)proline [French] [ACD/IUPAC Name]
1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid
88425-47-2 [RN]
Proline, 1-(phenylsulfonyl)- [ACD/Index Name]
[88425-47-2] [RN]
1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
1-(phenylsulfonyl)proline|proline, 1-(phenylsulfonyl)-
1-Benzenesulfonylpyrrolidine-2-carboxylic acid
More...

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

MFCD00579687 [DBID]
BAS 00392852 [DBID]
IFLab1_004237 [DBID]
MLS000035532 [DBID]
SMR000123066 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 462.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 233.5±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 62.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): -0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 179.3±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 3.54E-006 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):  6336
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7256.3 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 :   2.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.514E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -8.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8268
   Biowin2 (Non-Linear Model)     :   0.8613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0216  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8699  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2465
   Biowin6 (MITI Non-Linear Model):   0.0739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4433
 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):  0.000472 Pa (3.54E-006 mm Hg)
  Log Koa (Koawin est  ): 9.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00636 
       Octanol/air (Koa) model:  0.000321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.187 
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  0.0251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2353 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.73
      Log Koc:  1.994 

 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: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.981E+006  hours   (1.659E+005 days)
    Half-Life from Model Lake : 4.343E+007  hours   (1.809E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00672         12.7         1000       
   Water     33.7            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 614 hr

    Click to predict properties on the Chemicalize site


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