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ChemSpider 2D Image | 1-(3,4-Dimethylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone | C25H21NO2S

1-(3,4-Dimethylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone

  • Molecular FormulaC25H21NO2S
  • Average mass399.505 Da
  • Monoisotopic mass399.129303 Da
  • ChemSpider ID1305246

More details:

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

1-(3,4-Dimethylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(3,4-Diméthylphényl)-2-[(4,5-diphényl-1,3-oxazol-2-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(3,4-dimethylphenyl)-2-[(4,5-diphenyl-2-oxazolyl)thio]- [ACD/Index Name]
1-(3,4-dimethylphenyl)-2-(4,5-diphenyl(1,3-oxazol-2-ylthio))ethan-1-one
1-(3,4-Dimethyl-phenyl)-2-(4,5-diphenyl-oxazol-2-ylsulfanyl)-ethanone

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

ZINC01889633 [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: 570.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.6±30.7 °C
Index of Refraction: 1.661
Molar Refractivity: 117.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18827.19
ACD/KOC (pH 5.5): 39946.44
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18827.21
ACD/KOC (pH 7.4): 39946.48
Polar Surface Area: 68 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 318.6±5.0 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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.005473
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.263E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -11.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9297
   Biowin2 (Non-Linear Model)     :   0.8369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1881  (months      )
   Biowin4 (Primary Survey Model) :   3.1218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1195
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0776
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 17.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  1.64E+005 
   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 =  27.2989 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.702 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    :  7.593E+006
      Log Koc:  6.880 

 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 = 3.645 (BCF = 4418)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.971E+009  hours   (2.488E+008 days)
    Half-Life from Model Lake : 6.513E+010  hours   (2.714E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.000566        9.4          1000       
   Water     1.42            1.44e+003    1000       
   Soil      43.8            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 5.98e+003 hr

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