ChemSpider 2D Image | 4-Chloro-N-[(2R,6R)-2,6-dimethyl-1-piperidinyl]-3-sulfamoylbenzamide | C14H20ClN3O3S

4-Chloro-N-[(2R,6R)-2,6-dimethyl-1-piperidinyl]-3-sulfamoylbenzamide

  • Molecular FormulaC14H20ClN3O3S
  • Average mass345.845 Da
  • Monoisotopic mass345.091400 Da
  • ChemSpider ID599872

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-Chlor-N-[(2R,6R)-2,6-dimethyl-1-piperidinyl]-3-sulfamoylbenzamid [German] [ACD/IUPAC Name]
4-Chloro-N-[(2R,6R)-2,6-dimethyl-1-piperidinyl]-3-sulfamoylbenzamide [ACD/IUPAC Name]
4-Chloro-N-[(2R,6R)-2,6-diméthyl-1-pipéridinyl]-3-sulfamoylbenzamide [French] [ACD/IUPAC Name]
4-Chloro-N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-sulfamoylbenzamide
Benzamide, 3-(aminosulfonyl)-4-chloro-N-[(2R,6R)-2,6-dimethyl-1-piperidinyl]- [ACD/Index Name]
3563-77-7 [RN]
4-Chlor-3-sulfamyl-N--benzoesaeureamid
4-chloro-N-((2R,6R)-2,6-dimethylpiperidin-1-yl)-3-sulfamoylbenzamide
4-Chloro-N-((2R,6R)-2,6-dimethyl-piperidin-1-yl)-3-sulfamoyl-benzamide
636-54-4 [RN]
More...

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

ZINC00057235 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 86.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.50
ACD/KOC (pH 5.5): 211.59
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.50
ACD/KOC (pH 7.4): 211.51
Polar Surface Area: 101 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 248.7±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-011  (Modified Grain method)
    Subcooled liquid VP: 7.33E-009 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):  14.83
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -12.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4005
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2283  (months      )
   Biowin4 (Primary Survey Model) :   3.1834  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5740
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2928
 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):  9.77E-007 Pa (7.33E-009 mm Hg)
  Log Koa (Koawin est  ): 14.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  94.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7244 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4979
      Log Koc:  3.697 

 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 = 0.738 (BCF = 5.47)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.312E+011  hours   (9.632E+009 days)
    Half-Life from Model Lake : 2.522E+012  hours   (1.051E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       6.48e-006       4.69         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement