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Search term: MF = 'C_{13}H_{16}ClNO_{3}S'
ChemSpider 2D Image | 4-[(4-Methyl-1-piperidinyl)sulfonyl]benzoyl chloride | C13H16ClNO3S

4-[(4-Methyl-1-piperidinyl)sulfonyl]benzoyl chloride

  • Molecular FormulaC13H16ClNO3S
  • Average mass301.789 Da
  • Monoisotopic mass301.053955 Da
  • ChemSpider ID3924085

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

4-[(4-Methyl-1-piperidinyl)sulfonyl]benzoyl chloride [ACD/IUPAC Name]
4-[(4-Methyl-1-piperidinyl)sulfonyl]benzoylchlorid [German] [ACD/IUPAC Name]
4-[(4-Methylpiperidin-1-yl)sulfonyl]benzoyl chloride
Benzoyl chloride, 4-[(4-methyl-1-piperidinyl)sulfonyl]- [ACD/Index Name]
Chlorure de 4-[(4-méthyl-1-pipéridinyl)sulfonyl]benzoyle [French] [ACD/IUPAC Name]
4-((4-methylpiperidin-1-yl)sulfonyl)benzoyl chloride
4-(4-methylpiperidin-1-yl)sulfonylbenzoyl chloride
4-[(4-methylpiperidyl)sulfonyl]benzoyl chloride
890592-42-4 [RN]
AC1NH9XI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04137149 [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: 428.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.2±29.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 74.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.05
    ACD/KOC (pH 5.5): 1196.49
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.05
    ACD/KOC (pH 7.4): 1196.49
    Polar Surface Area: 63 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 231.2±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-007  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  12.29
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.397E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -5.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6039
   Biowin2 (Non-Linear Model)     :   0.2181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0610
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0658
 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):  0.00068 Pa (5.1E-006 mm Hg)
  Log Koa (Koawin est  ): 7.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00441 
       Octanol/air (Koa) model:  1.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  0.00131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6765 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1028
      Log Koc:  3.012 

 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 = 1.047 (BCF = 11.15)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+004  hours   (622.4 days)
    Half-Life from Model Lake : 1.631E+005  hours   (6796 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.262           9.28         1000       
   Water     23.1            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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