ChemSpider 2D Image | Ethyl N-((4-methylphenyl)sulfonyl)-1-pyrrolidinecarboximidate | C14H20N2O3S

Ethyl N-((4-methylphenyl)sulfonyl)-1-pyrrolidinecarboximidate

  • Molecular FormulaC14H20N2O3S
  • Average mass296.385 Da
  • Monoisotopic mass296.119476 Da
  • ChemSpider ID7842587

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Pyrrolidinecarboximidic acid, N-((4-methylphenyl)sulfonyl)-, ethyl ester
1-Pyrrolidinecarboximidic acid, N-[(4-methylphenyl)sulfonyl]-, ethyl ester [ACD/Index Name]
Ethyl N-((4-methylphenyl)sulfonyl)-1-pyrrolidinecarboximidate
Ethyl N-[(4-methylphenyl)sulfonyl]-1-pyrrolidinecarboximidate [ACD/IUPAC Name]
Ethyl-N-[(4-methylphenyl)sulfonyl]-1-pyrrolidincarboximidat [German] [ACD/IUPAC Name]
N-[(4-Méthylphényl)sulfonyl]-1-pyrrolidinecarboximidate d'éthyle [French] [ACD/IUPAC Name]
53244-10-3 [RN]
Ethyl N-(4-tolylsulfonyl)-1-pyrrolidinecarboximidate
Et-Tspc

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.4±26.8 °C
Index of Refraction: 1.574
Molar Refractivity: 79.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.65
ACD/KOC (pH 5.5): 467.25
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.65
ACD/KOC (pH 7.4): 467.25
Polar Surface Area: 67 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 241.6±7.0 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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-007  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  1161
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.170E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -7.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.3491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0335
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4510
 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):  0.000699 Pa (5.24E-006 mm Hg)
  Log Koa (Koawin est  ): 8.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  5.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.00444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.8819 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1418
      Log Koc:  3.152 

 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 = 0.242 (BCF = 1.748)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.631E+005  hours   (2.346E+004 days)
    Half-Life from Model Lake : 6.143E+006  hours   (2.56E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0233          2.89         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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