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Search term: MF = 'C_{11}H_{14}ClNO_{3}S'
ChemSpider 2D Image | 1-[(5-Chloro-2-methoxyphenyl)sulfonyl]pyrrolidine | C11H14ClNO3S

1-[(5-Chloro-2-methoxyphenyl)sulfonyl]pyrrolidine

  • Molecular FormulaC11H14ClNO3S
  • Average mass275.752 Da
  • Monoisotopic mass275.038300 Da
  • ChemSpider ID840408

More details:

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

1-(5-Chloro-2-methoxy-benzenesulfonyl)-pyrrolidine
1-[(5-Chlor-2-methoxyphenyl)sulfonyl]pyrrolidin [German] [ACD/IUPAC Name]
1-[(5-Chloro-2-methoxyphenyl)sulfonyl]pyrrolidine [ACD/IUPAC Name]
1-[(5-Chloro-2-méthoxyphényl)sulfonyl]pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-[(5-chloro-2-methoxyphenyl)sulfonyl]- [ACD/Index Name]
1-(5-chloro-2-methoxybenzenesulfonyl)pyrrolidine
1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidine
4-chloro-1-methoxy-2-(pyrrolidinylsulfonyl)benzene
701950-56-3 [RN]

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

BAS 07803787 [DBID]
MLS000123955 [DBID]
SMR000124464 [DBID]
ZINC00609855 [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: 421.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.7±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 67.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.40
    ACD/KOC (pH 5.5): 846.80
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.40
    ACD/KOC (pH 7.4): 846.80
    Polar Surface Area: 55 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 203.0±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  93.81
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.962E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -5.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5658
   Biowin2 (Non-Linear Model)     :   0.3376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1972
   Biowin6 (MITI Non-Linear Model):   0.0472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2341
 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):  0.00367 Pa (2.75E-005 mm Hg)
  Log Koa (Koawin est  ): 8.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  3.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0287 
       Mackay model           :  0.0614 
       Octanol/air (Koa) model:  0.00302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6562 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0451 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1300
      Log Koc:  3.114 

 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 = 1.335 (BCF = 21.62)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.403E+004  hours   (584.6 days)
    Half-Life from Model Lake : 1.532E+005  hours   (6384 days)

 Removal In Wastewater Treatment:
    Total removal:               3.57  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.287           14.5         1000       
   Water     18.2            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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