ChemSpider 2D Image | 3291 | C14H18ClNO4S

3291

  • Molecular FormulaC14H18ClNO4S
  • Average mass331.815 Da
  • Monoisotopic mass331.064514 Da
  • ChemSpider ID29975
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

253-344-0 [EINECS]
2-Chlor-5-{[(3R,5S)-3,5-dimethyl-1-piperidinyl]sulfonyl}benzoesäure [German] [ACD/IUPAC Name]
2-Chloro-5-{[(3R,5S)-3,5-dimethyl-1-piperidinyl]sulfonyl}benzoic acid [ACD/IUPAC Name]
2-chloro-5-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl}benzoic acid
3291
Acide 2-chloro-5-{[(3R,5S)-3,5-diméthyl-1-pipéridinyl]sulfonyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[[(3R,5S)-3,5-dimethyl-1-piperidinyl]sulfonyl]- [ACD/Index Name]
LK312SQ24Z
tibric acid
24358-29-0 [RN]
More...

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

BRN 1596377 [DBID]
CCRIS 589 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 488.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 249.1±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 80.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.07
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 83 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 249.2±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.92E-007 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):  9.434
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -8.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5840
   Biowin2 (Non-Linear Model)     :   0.2148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2177
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0272
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6143 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  773.6
      Log Koc:  2.889 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+007  hours   (8.05E+005 days)
    Half-Life from Model Lake : 2.108E+008  hours   (8.782E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00286         8.67         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.723           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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