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Search term: MF = 'C_{12}H_{16}ClNO_{2}S'
ChemSpider 2D Image | 1-(2-Chlorophenyl)-N-cyclopentylmethanesulfonamide | C12H16ClNO2S

1-(2-Chlorophenyl)-N-cyclopentylmethanesulfonamide

  • Molecular FormulaC12H16ClNO2S
  • Average mass273.779 Da
  • Monoisotopic mass273.059021 Da
  • ChemSpider ID2261590

More details:

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

1-(2-Chlorophenyl)-N-cyclopentylmethanesulfonamide [ACD/IUPAC Name]
1-(2-Chlorophényl)-N-cyclopentylméthanesulfonamide [French] [ACD/IUPAC Name]
1-(2-Chlorphenyl)-N-cyclopentylmethansulfonamid [German] [ACD/IUPAC Name]
Benzenemethanesulfonamide, 2-chloro-N-cyclopentyl- [ACD/Index Name]
{[(2-chlorophenyl)methyl]sulfonyl}cyclopentylamine
838897-16-8 [RN]
C-(2-Chloro-phenyl)-N-cyclopentyl-methanesulfonamide
MFCD07068072

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

ZINC04814451 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 413.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 204.0±29.3 °C
    Index of Refraction: 1.582
    Molar Refractivity: 69.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.90
    ACD/KOC (pH 5.5): 932.78
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.79
    ACD/KOC (pH 7.4): 931.74
    Polar Surface Area: 55 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 50.6±5.0 dyne/cm
    Molar Volume: 209.0±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-006  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  17.04
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -4.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4348
   Biowin2 (Non-Linear Model)     :   0.0524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0277
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3958
 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):  0.00289 Pa (2.17E-005 mm Hg)
  Log Koa (Koawin est  ): 8.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  5.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0361 
       Mackay model           :  0.0766 
       Octanol/air (Koa) model:  0.00417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0430 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1552
      Log Koc:  3.191 

 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 = 2.013 (BCF = 103)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2551  hours   (106.3 days)
    Half-Life from Model Lake : 2.797E+004  hours   (1165 days)

 Removal In Wastewater Treatment:
    Total removal:              13.51  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           8.54         1000       
   Water     17.3            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  1.31            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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