ChemSpider 2D Image | Ethyl 1-[(2,5-dimethoxyphenyl)sulfonyl]-3-azetidinecarboxylate | C14H19NO6S

Ethyl 1-[(2,5-dimethoxyphenyl)sulfonyl]-3-azetidinecarboxylate

  • Molecular FormulaC14H19NO6S
  • Average mass329.369 Da
  • Monoisotopic mass329.093292 Da
  • ChemSpider ID2956202

More details:

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

1-[(2,5-Diméthoxyphényl)sulfonyl]-3-azétidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Azetidinecarboxylic acid, 1-[(2,5-dimethoxyphenyl)sulfonyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(2,5-dimethoxyphenyl)sulfonyl]-3-azetidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(2,5-dimethoxyphenyl)sulfonyl]-3-azetidincarboxylat [German] [ACD/IUPAC Name]
866152-79-6 [RN]
ethyl 1-(2,5-dimethoxybenzenesulfonyl)azetidine-3-carboxylate
ethyl 1-[(2,5-dimethoxyphenyl)sulfonyl]-3-azetanecarboxylate
ETHYL-1-[(2,5-DIMETHOXYPHENYL)SULFONYL]-3-AZETANECARBOXYLATE
MFCD05669392 [MDL number]
MS-1020

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

ZINC04105401 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.9±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 79.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 18.00
ACD/KOC (pH 5.5): 275.46
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 18.00
ACD/KOC (pH 7.4): 275.46
Polar Surface Area: 91 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 251.4±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  394
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.620E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0287
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5937
   Biowin6 (MITI Non-Linear Model):   0.3319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6644
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 10.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.0161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5356 E-12 cm3/molecule-sec
      Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.6
      Log Koc:  2.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.490 (BCF = 3.094)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.05E+007  hours   (3.354E+006 days)
    Half-Life from Model Lake : 8.782E+008  hours   (3.659E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000244        19           1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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