ChemSpider 2D Image | MFCD00662661 | C12H11ClN2O5S

MFCD00662661

  • Molecular FormulaC12H11ClN2O5S
  • Average mass330.744 Da
  • Monoisotopic mass330.007721 Da
  • ChemSpider ID2025236

More details:

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

1,2,4-Oxadiazole-5-carboxylic acid, 3-[[(4-chlorophenyl)sulfonyl]methyl]-, ethyl ester [ACD/Index Name]
3-{[(4-Chlorophényl)sulfonyl]méthyl}-1,2,4-oxadiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{[(4-chlorophenyl)sulfonyl]methyl}-1,2,4-oxadiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-3-{[(4-chlorphenyl)sulfonyl]methyl}-1,2,4-oxadiazol-5-carboxylat [German] [ACD/IUPAC Name]
MFCD00662661
3-(4-Chloro-benzenesulfonylmethyl)-[1,2,4]oxadiazole-5-carboxylic acid ethyl ester
70661-66-4 [RN]
ETHYL 3-([(4-CHLOROPHENYL)SULFONYL]METHYL)-1,2,4-OXADIAZOLE-5-CARBOXYLATE

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

Maybridge1_008403 [DBID]
ZERO/005639 [DBID]
ZINC00120351 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 520.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 268.7±32.9 °C
Index of Refraction: 1.560
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.51
ACD/KOC (pH 5.5): 212.30
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.51
ACD/KOC (pH 7.4): 212.30
Polar Surface Area: 108 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 227.5±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  1951
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8574.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.978E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -9.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5818
   Biowin2 (Non-Linear Model)     :   0.5929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1051
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1630
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2401 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  426.2
      Log Koc:  2.630 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.83E+008  hours   (1.596E+007 days)
    Half-Life from Model Lake : 4.178E+009  hours   (1.741E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.22e-005       19.4         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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