ChemSpider 2D Image | 2,4-Dichlorophenyl 2-(1-piperidinyl)ethanesulfonate | C13H17Cl2NO3S

2,4-Dichlorophenyl 2-(1-piperidinyl)ethanesulfonate

  • Molecular FormulaC13H17Cl2NO3S
  • Average mass338.250 Da
  • Monoisotopic mass337.030609 Da
  • ChemSpider ID1451920

More details:

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

1-Piperidineethanesulfonic acid, 2,4-dichlorophenyl ester [ACD/Index Name]
2-(1-Pipéridinyl)éthanesulfonate de 2,4-dichlorophényle [French] [ACD/IUPAC Name]
2,4-Dichlorophenyl 2-(1-piperidinyl)ethanesulfonate [ACD/IUPAC Name]
2,4-Dichlorophenyl 2-(piperidin-1-yl)ethanesulfonate
2,4-Dichlorphenyl-2-(1-piperidinyl)ethansulfonat [German] [ACD/IUPAC Name]
(2,4-DICHLOROPHENYL) 2-PIPERIDIN-1-YLETHANESULFONATE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 467.0±45.0 °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: 236.3±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 13.77
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 105.85
ACD/KOC (pH 7.4): 682.41
Polar Surface Area: 55 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 248.4±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-008  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  51.81
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.688 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.434E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0164
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7837  (months      )
   Biowin4 (Primary Survey Model) :   2.7410  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1445
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8777
 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):  0.000332 Pa (2.49E-006 mm Hg)
  Log Koa (Koawin est  ): 11.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00904 
       Octanol/air (Koa) model:  0.0541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.246 
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2732 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.407E+004
      Log Koc:  4.381 

 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 = 2.146 (BCF = 139.9)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.937E+006  hours   (8.07E+004 days)
    Half-Life from Model Lake : 2.113E+007  hours   (8.803E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00356         2.44         1000       
   Water     9.15            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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