ChemSpider 2D Image | 2,6-ditert-butyl-4-{[(4-isopropylphenyl)sulfonyl]oxyimino}-2,5-cyclohexadien-1-one | C23H31NO4S

2,6-ditert-butyl-4-{[(4-isopropylphenyl)sulfonyl]oxyimino}-2,5-cyclohexadien-1-one

  • Molecular FormulaC23H31NO4S
  • Average mass417.561 Da
  • Monoisotopic mass417.197388 Da
  • ChemSpider ID1372049

More details:

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

2,6-ditert-butyl-4-{[(4-isopropylphenyl)sulfonyl]oxyimino}-2,5-cyclohexadien-1-one
4-({[(4-Isopropylphenyl)sulfonyl]oxy}imino)-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-({[(4-Isopropylphenyl)sulfonyl]oxy}imino)-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-({[(4-Isopropylphényl)sulfonyl]oxy}imino)-2,6-bis(2-méthyl-2-propanyl)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-propan-2-ylbenzenesulfonate
2,6-di-tert-butyl-4-((((4-isopropylphenyl)sulfonyl)oxy)imino)cyclohexa-2,5-dienone
321576-16-3 [RN]
AC1LWGQB
AE-848/32074011
AGN-PC-0K8NNA
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 501.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.8±32.9 °C
    Index of Refraction: 1.537
    Molar Refractivity: 118.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.33
    ACD/LogD (pH 5.5): 6.59
    ACD/BCF (pH 5.5): 59751.60
    ACD/KOC (pH 5.5): 91304.49
    ACD/LogD (pH 7.4): 6.59
    ACD/BCF (pH 7.4): 59751.60
    ACD/KOC (pH 7.4): 91304.49
    Polar Surface Area: 81 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 36.3±7.0 dyne/cm
    Molar Volume: 378.2±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-008 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):  0.009196
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00011907 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 :   5.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -6.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2424
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7548  (months      )
   Biowin4 (Primary Survey Model) :   2.8477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2384
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4710
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 13.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  2.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0973 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.972 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.851E+005
      Log Koc:  5.455 

 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 = 4.181 (BCF = 1.516e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.266E+005  hours   (9441 days)
    Half-Life from Model Lake : 2.472E+006  hours   (1.03E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.0326          3.75         1000       
   Water     2.11            1.44e+003    1000       
   Soil      35.9            2.88e+003    1000       
   Sediment  61.9            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

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