ChemSpider 2D Image | 1,2-Octanedione, 1-(4-(phenylthio)phenyl)-, 2-(O-benzoyloxime) | C27H27NO3S

1,2-Octanedione, 1-(4-(phenylthio)phenyl)-, 2-(O-benzoyloxime)

  • Molecular FormulaC27H27NO3S
  • Average mass445.573 Da
  • Monoisotopic mass445.171173 Da
  • ChemSpider ID7852007

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Octanedione, 1-(4-(phenylthio)phenyl)-, 2-(O-benzoyloxime)
1,2-Octanedione, 1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime), (2E)- [ACD/Index Name]
(2E)-2-[(Benzoyloxy)imino]-1-[4-(phenylsulfanyl)phenyl]-1-octanon [German] [ACD/IUPAC Name]
(2E)-2-[(Benzoyloxy)imino]-1-[4-(phenylsulfanyl)phenyl]-1-octanone [ACD/IUPAC Name]
(2E)-2-[(Benzoyloxy)imino]-1-[4-(phénylsulfanyl)phényl]-1-octanone [French] [ACD/IUPAC Name]
1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime)
253585-83-0 [RN]
618447-34-0 [RN]
MFCD12911795 [MDL number]

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

CGI-124 [DBID]
TKA 40211 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 594.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.5±30.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 133.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 8.48
    ACD/LogD (pH 5.5): 8.19
    ACD/BCF (pH 5.5): 980879.75
    ACD/KOC (pH 5.5): 676654.69
    ACD/LogD (pH 7.4): 8.19
    ACD/BCF (pH 7.4): 980879.75
    ACD/KOC (pH 7.4): 676654.69
    Polar Surface Area: 81 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 400.7±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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.09E-009 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):  0.0004346
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.472E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -6.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9069
   Biowin2 (Non-Linear Model)     :   0.8416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1332
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7228
 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):  1.45E-007 Pa (1.09E-009 mm Hg)
  Log Koa (Koawin est  ): 14.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.6 
       Octanol/air (Koa) model:  59.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8432 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.215E+006
      Log Koc:  6.507 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.872 (BCF = 7440)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+005  hours   (1.066E+004 days)
    Half-Life from Model Lake : 2.792E+006  hours   (1.163E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0737          7.16         1000       
   Water     1.87            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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