ChemSpider 2D Image | MFCD00228695 | C16H16OS

MFCD00228695

  • Molecular FormulaC16H16OS
  • Average mass256.363 Da
  • Monoisotopic mass256.092194 Da
  • ChemSpider ID4377129

More details:






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

(2,4-DIMETHYL-PHENYL)-(4-METHYLSULFANYL-PHENYL)-METHANONE
(2,4-Dimethylphenyl)[4-(methylsulfanyl)phenyl]methanon [German] [ACD/IUPAC Name]
(2,4-Dimethylphenyl)[4-(methylsulfanyl)phenyl]methanone [ACD/IUPAC Name]
(2,4-Diméthylphényl)[4-(méthylsulfanyl)phényl]méthanone [French] [ACD/IUPAC Name]
13294-68-3 [RN]
Methanone, (2,4-dimethylphenyl)[4-(methylthio)phenyl]- [ACD/Index Name]
MFCD00228695
(2,4-Dimethylphenyl)(4-(methylthio)phenyl)methanone
https://mcule.com/MCULE-9348971368

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 389.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 205.1±10.3 °C
Index of Refraction: 1.609
Molar Refractivity: 78.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3572.90
ACD/KOC (pH 5.5): 12157.56
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3572.90
ACD/KOC (pH 7.4): 12157.56
Polar Surface Area: 42 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 225.7±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-006  (Modified Grain method)
    Subcooled liquid VP: 3.74E-005 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):  1.596
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.651E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -5.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.5174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2081
   Biowin6 (MITI Non-Linear Model):   0.0713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0469
 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):  0.00499 Pa (3.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  0.00603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.0459 
       Octanol/air (Koa) model:  0.325 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9059 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9029
      Log Koc:  3.956 

 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 = 2.189 (BCF = 154.4)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+004  hours   (567 days)
    Half-Life from Model Lake : 1.486E+005  hours   (6191 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.183           10.3         1000       
   Water     11.2            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  18.1            8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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