ChemSpider 2D Image | Triphenylphosphine sulfide | C18H15PS

Triphenylphosphine sulfide

  • Molecular FormulaC18H15PS
  • Average mass294.350 Da
  • Monoisotopic mass294.063202 Da
  • ChemSpider ID18610

More details:

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

223-407-7 [EINECS]
4-16-00-01022 [Beilstein]
Phosphine sulfide, triphenyl-
Phosphorane, triphenyl-, sulfide [ACD/Index Name]
Sulfure de triphénylphosphine [French] [ACD/IUPAC Name]
Triphenylphosphine sulfide [ACD/IUPAC Name]
triphenylphosphine sulphide
Triphenylphosphinsulfid [German] [ACD/IUPAC Name]
3878-45-3 [RN]
MFCD00004917 [MDL number]

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

93110_FLUKA [DBID]
BRN 0645872 [DBID]
NCIOpen2_002732 [DBID]
NSC 62216 [DBID]
NSC62216 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 428.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 213.1±24.0 °C
Index of Refraction: 1.657
Molar Refractivity: 89.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1449.41
ACD/KOC (pH 5.5): 6373.52
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1449.41
ACD/KOC (pH 7.4): 6373.52
Polar Surface Area: 42 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 244.3±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-006  (Modified Grain method)
    Subcooled liquid VP: 7.58E-006 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):  0.9323
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.817E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -5.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9917
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0403
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0592
 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):  0.00101 Pa (7.58E-006 mm Hg)
  Log Koa (Koawin est  ): 9.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00297 
       Octanol/air (Koa) model:  0.00179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0968 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8495 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.794E+004
      Log Koc:  4.579 

 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 = 3.044 (BCF = 1107)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4135  hours   (172.3 days)
    Half-Life from Model Lake : 4.526E+004  hours   (1886 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.132           4.36         1000       
   Water     12.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  21              8.1e+003     0          
     Persistence Time: 1.39e+003 hr


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