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ChemSpider 2D Image | MFCD00216265 | C13H12S

MFCD00216265

  • Molecular FormulaC13H12S
  • Average mass200.299 Da
  • Monoisotopic mass200.065964 Da
  • ChemSpider ID123164

More details:






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

13963-35-4 [RN]
1-Methyl-2-(phenylsulfanyl)benzene [ACD/IUPAC Name]
1-Méthyl-2-(phénylsulfanyl)benzène [French] [ACD/IUPAC Name]
1-Methyl-2-(phenylsulfanyl)benzol [German] [ACD/IUPAC Name]
1-methyl-2-(phenylthio)benzene
2-Methyl diphenyl sulfide
2-Methylphenyl phenyl sulfide
Benzene, 1-methyl-2-(phenylthio)- [ACD/Index Name]
MFCD00216265
[13963-35-4]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 289.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 121.8±15.4 °C
Index of Refraction: 1.628
Molar Refractivity: 64.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1377.26
ACD/KOC (pH 5.5): 6144.77
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1377.26
ACD/KOC (pH 7.4): 6144.77
Polar Surface Area: 25 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 180.6±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000414  (Modified Grain method)
    Subcooled liquid VP: 0.001 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):  3.221
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.387E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -2.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8349
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2317
   Biowin6 (MITI Non-Linear Model):   0.1337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1764
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8030
     BioHC Half-Life (days)     :   6.3536

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.133 Pa (0.001 mm Hg)
  Log Koa (Koawin est  ): 7.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  1.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000812 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.000959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1166 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.867E+004
      Log Koc:  4.271 

 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 = 3.025 (BCF = 1060)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.39  hours   (1.058 days)
    Half-Life from Model Lake :      395.7  hours   (16.49 days)

 Removal In Wastewater Treatment:
    Total removal:              72.21  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    71.13  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.347           9.13         1000       
   Water     11.9            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  19.2            8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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