ChemSpider 2D Image | Phenyl Propargyl Sulfide | C9H8S

Phenyl Propargyl Sulfide

  • Molecular FormulaC9H8S
  • Average mass148.225 Da
  • Monoisotopic mass148.034668 Da
  • ChemSpider ID3344522

More details:

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

(2-Propin-1-ylsulfanyl)benzol [German] [ACD/IUPAC Name]
(2-Propyn-1-ylsulfanyl)benzene [ACD/IUPAC Name]
(2-Propyn-1-ylsulfanyl)benzène [French] [ACD/IUPAC Name]
(2-Propyn-1-ylthio)benzene
(Prop-2-yn-1-ylsulfanyl)benzene
5651-88-7 [RN]
Benzene, (2-propyn-1-ylthio)- [ACD/Index Name]
Phenyl prop-2-yn-1-yl sulfide
Phenyl Propargyl Sulfide
2-(phenylthio)-1-propyne
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00026051 [DBID]
454117_ALDRICH [DBID]
NSC 1866 [DBID]
ZINC04977021 [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: 213.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.1±3.0 kJ/mol
    Flash Point: 76.7±19.3 °C
    Index of Refraction: 1.587
    Molar Refractivity: 46.5±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 90.14
    ACD/KOC (pH 5.5): 872.86
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.14
    ACD/KOC (pH 7.4): 872.86
    Polar Surface Area: 25 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 43.8±5.0 dyne/cm
    Molar Volume: 138.3±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0648  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  311.1
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.062E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -2.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8051
   Biowin2 (Non-Linear Model)     :   0.9372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3617
   Biowin6 (MITI Non-Linear Model):   0.3267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6031
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7485
     BioHC Half-Life (days)     :   5.6044

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.19 Pa (0.0614 mm Hg)
  Log Koa (Koawin est  ): 5.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-007 
       Octanol/air (Koa) model:  1.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  8.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8559 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 1.459 (BCF = 28.8)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.02  hours
    Half-Life from Model Lake :      342.3  hours   (14.26 days)

 Removal In Wastewater Treatment:
    Total removal:               6.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.15  percent
    Total to Air:                1.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            9.55         1000       
   Water     24.6            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.285           3.24e+003    0          
     Persistence Time: 437 hr

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