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Search term: 1029-96-5 (Found by approved synonym)
ChemSpider 2D Image | MFCD00799527 | C17H12OS

MFCD00799527

  • Molecular FormulaC17H12OS
  • Average mass264.342 Da
  • Monoisotopic mass264.060883 Da
  • ChemSpider ID120569

More details:

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

1029-96-5 [RN]
2,6-Diphenyl-4H-thiopyran-4-on [German] [ACD/IUPAC Name]
2,6-Diphenyl-4H-thiopyran-4-one [ACD/IUPAC Name]
2,6-Diphényl-4H-thiopyrane-4-one [French] [ACD/IUPAC Name]
2,6-Diphenyl-4-thiopyrone
4H-Thiopyran-4-one, 2,6-diphenyl- [ACD/Index Name]
MFCD00799527
2 6-DIPHENYL-4H-THIOPYRAN-4-ONE 96
2,6-diphenylthiopyran-4-one
26-DIPHENYL-4H-THIOPYRAN-4-ONE96
More...

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

454656_SIAL [DBID]
NSC139252 [DBID]
ZINC00168941 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 259.9±14.4 °C
Index of Refraction: 1.667
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1123.84
ACD/KOC (pH 5.5): 5312.44
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1123.84
ACD/KOC (pH 7.4): 5312.44
Polar Surface Area: 42 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 213.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-007  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  8.808
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80404 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 :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8847
   Biowin2 (Non-Linear Model)     :   0.9168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1380
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2208
 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):  0.000939 Pa (7.04E-006 mm Hg)
  Log Koa (Koawin est  ): 11.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.0454 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.204 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1963 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.939 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.162E+004
      Log Koc:  4.335 

 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 = 2.319 (BCF = 208.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.654E+005  hours   (3.606E+004 days)
    Half-Life from Model Lake : 9.441E+006  hours   (3.934E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00834         2.44         1000       
   Water     11.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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