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ChemSpider 2D Image | 1-Phenyl-4-(phenylsulfanyl)-1-butanone | C16H16OS

1-Phenyl-4-(phenylsulfanyl)-1-butanone

  • Molecular FormulaC16H16OS
  • Average mass256.363 Da
  • Monoisotopic mass256.092194 Da
  • ChemSpider ID306859

More details:

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

1-Butanone, 1-phenyl-4-(phenylthio)- [ACD/Index Name]
1-Phenyl-4-(phenylsulfanyl)-1-butanon [German] [ACD/IUPAC Name]
1-Phenyl-4-(phenylsulfanyl)-1-butanone [ACD/IUPAC Name]
1-Phényl-4-(phénylsulfanyl)-1-butanone [French] [ACD/IUPAC Name]
1-phenyl-4-(phenylsulfanyl)butan-1-one
82755-72-4 [RN]

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

NSC403942 [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: 408.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 221.4±9.7 °C
Index of Refraction: 1.604
Molar Refractivity: 78.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 836.74
ACD/KOC (pH 5.5): 4301.23
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 836.74
ACD/KOC (pH 7.4): 4301.23
Polar Surface Area: 42 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 227.0±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-006  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  3.684
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-008  atm-m3/mole
   Group Method:   1.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.992E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -5.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8885
   Biowin2 (Non-Linear Model)     :   0.9251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6542  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2976
   Biowin6 (MITI Non-Linear Model):   0.1748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0042
 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):  0.00497 Pa (3.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000603 
       Octanol/air (Koa) model:  0.00428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  0.255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6510 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.221E+004
      Log Koc:  4.087 

 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 = 1.861 (BCF = 72.64)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.793E+004  hours   (2831 days)
    Half-Life from Model Lake : 7.412E+005  hours   (3.088E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.074           8.96         1000       
   Water     11.4            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  7.15            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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