ChemSpider 2D Image | 4-Chloro-3-(1-piperidinylsulfonyl)benzamide | C12H15ClN2O3S

4-Chloro-3-(1-piperidinylsulfonyl)benzamide

  • Molecular FormulaC12H15ClN2O3S
  • Average mass302.777 Da
  • Monoisotopic mass302.049194 Da
  • ChemSpider ID664611

More details:

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

4-Chlor-3-(1-piperidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-3-(1-piperidinylsulfonyl)benzamide [ACD/IUPAC Name]
4-Chloro-3-(1-pipéridinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-3-(1-piperidinylsulfonyl)- [ACD/Index Name]
4-chloro-3-(piperidin-1-ylsulfonyl)benzamide
4-Chloro-3-(piperidine-1-sulfonyl)-benzamide
4-CHLORO-3-(PIPERIDINE-1-SULFONYL)BENZAMIDE
4-chloro-3-(piperidylsulfonyl)benzamide

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

BAS 00680166 [DBID]
ZINC00227581 [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: 467.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 73.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 8.00
ACD/KOC (pH 5.5): 154.14
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 8.00
ACD/KOC (pH 7.4): 154.14
Polar Surface Area: 89 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 215.4±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.31E-008 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):  344.7
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  786.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -10.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6311
   Biowin2 (Non-Linear Model)     :   0.3509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0675
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0204
 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):  1.24E-005 Pa (9.31E-008 mm Hg)
  Log Koa (Koawin est  ): 12.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  0.593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8745 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1049
      Log Koc:  3.021 

 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 = 0.684 (BCF = 4.835)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+009  hours   (6.643E+007 days)
    Half-Life from Model Lake : 1.739E+010  hours   (7.247E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       9.09e-005       9.21         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

Click to predict properties on the Chemicalize site


Advertisement