ChemSpider 2D Image | 1-[(2-Chlorobenzyl)sulfonyl]pyrrolidine | C11H14ClNO2S

1-[(2-Chlorobenzyl)sulfonyl]pyrrolidine

  • Molecular FormulaC11H14ClNO2S
  • Average mass259.752 Da
  • Monoisotopic mass259.043365 Da
  • ChemSpider ID2259016

More details:

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

1-[(2-Chlorbenzyl)sulfonyl]pyrrolidin [German] [ACD/IUPAC Name]
1-[(2-Chlorobenzyl)sulfonyl]pyrrolidine [ACD/IUPAC Name]
1-[(2-Chlorobenzyl)sulfonyl]pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-[[(2-chlorophenyl)methyl]sulfonyl]- [ACD/Index Name]
{[(2-chlorophenyl)methyl]sulfonyl}pyrrolidine
1-(2-Chloro-phenylmethanesulfonyl)-pyrrolidine
1-[(2-chlorophenyl)methanesulfonyl]pyrrolidine
1-[(2-chlorophenyl)methylsulfonyl]pyrrolidine
827621-55-6 [RN]
MFCD06633810

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

ZINC04740644 [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: 397.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 194.0±28.4 °C
    Index of Refraction: 1.601
    Molar Refractivity: 65.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 47.67
    ACD/KOC (pH 5.5): 553.23
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.67
    ACD/KOC (pH 7.4): 553.23
    Polar Surface Area: 46 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 54.1±5.0 dyne/cm
    Molar Volume: 190.9±5.0 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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-006  (Modified Grain method)
    Subcooled liquid VP: 5.36E-005 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):  80.63
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  786.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -4.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4415
   Biowin2 (Non-Linear Model)     :   0.0633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0016
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4353
 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):  0.00715 Pa (5.36E-005 mm Hg)
  Log Koa (Koawin est  ): 7.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00042 
       Octanol/air (Koa) model:  8.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.000687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4405 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3258
      Log Koc:  3.513 

 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 = 1.476 (BCF = 29.9)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1997  hours   (83.19 days)
    Half-Life from Model Lake : 2.192E+004  hours   (913.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.50  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.36  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.394           10.5         1000       
   Water     19.8            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.311           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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