ChemSpider 2D Image | 4-({[(4-Methoxyphenyl)sulfonyl]oxy}imino)-2,5-cyclohexadien-1-one | C13H11NO5S

4-({[(4-Methoxyphenyl)sulfonyl]oxy}imino)-2,5-cyclohexadien-1-one

  • Molecular FormulaC13H11NO5S
  • Average mass293.295 Da
  • Monoisotopic mass293.035797 Da
  • ChemSpider ID2180159

More details:

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

2,5-Cyclohexadiene-1,4-dione 1-[O-[(4-methoxyphenyl)sulfonyl]oxime]
4-({[(4-Methoxyphenyl)sulfonyl]oxy}imino)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-({[(4-Methoxyphenyl)sulfonyl]oxy}imino)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-({[(4-Méthoxyphényl)sulfonyl]oxy}imino)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
4-({[(4-Methoxyphenyl)sulfonyl]oxy}imino)cyclohexa-2,5-dien-1-one
7204-20-8 [RN]
(4-oxocyclohexa-2,5-dienylidene)azamethyl 4-methoxybenzenesulfonate
[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzenesulfonate
2,5-Cyclohexadiene-1,4-dione, 1-[O-[(4-methoxyphenyl)sulfonyl]oxime]
4-((((4-methoxyphenyl)sulfonyl)oxy)imino)cyclohexa-2,5-dien-1-one
More...

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

AE-848/32013024 [DBID]
ZINC03095587 [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: 447.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.4±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 73.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.94
    ACD/KOC (pH 5.5): 496.08
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.94
    ACD/KOC (pH 7.4): 496.08
    Polar Surface Area: 90 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 219.3±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  1415
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1285 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -9.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7467
   Biowin2 (Non-Linear Model)     :   0.6546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2106
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1332
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  0.0069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9871 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.586 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  774.1
      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 = 0.181 (BCF = 1.518)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.356E+007  hours   (3.482E+006 days)
    Half-Life from Model Lake : 9.115E+008  hours   (3.798E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000273        8.21         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement