2-(Diphenylphosphino)benzenethiol C18H15PS structure

C18H15PS structure
Molecular Formula C18H15PS
Average mass 294.350 Da
Density
Boiling Point 405.5±28.0 °C at 760 mmHg
Flash Point 199.1±24.0 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point: 405.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 199.1±24.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5695.77
ACD/KOC (pH 5.5): 16214.51
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 453.08
ACD/KOC (pH 7.4): 1289.81
Polar Surface Area: 52 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 412.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): 144.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.49E-007 (Modified Grain method)
 Subcooled liquid VP: 4.03E-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): 0.1748
 log Kow used: 5.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.01368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.19E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.517E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.71 (KowWin est)
 Log Kaw used: -7.048 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.758
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8636
 Biowin2 (Non-Linear Model) : 0.9189
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5927 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4328 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0485
 Biowin6 (MITI Non-Linear Model): 0.0135
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0636
 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): 0.000537 Pa (4.03E-006 mm Hg)
 Log Koa (Koawin est ): 12.758
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00558 
 Octanol/air (Koa) model: 1.41 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.168 
 Mackay model : 0.309 
 Octanol/air (Koa) model: 0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.2185 E-12 cm3/molecule-sec
 Half-Life = 0.703 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.434 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.349E+005
 Log Koc: 5.866 

 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 = 3.699 (BCF = 5005)
 log Kow used: 5.71 (estimated)

 Volatilization from Water:
 Henry LC: 2.19E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.587E+005 hours (1.911E+004 days)
 Half-Life from Model Lake : 5.004E+006 hours (2.085E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 90.42 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 89.66 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 0.0117 16.9 1000 
 Water 4.45 900 1000 
 Soil 53.9 1.8e+003 1000 
 Sediment 41.7 8.1e+003 0 
 Persistence Time: 2.97e+003 hr




 

Click to predict properties on the Chemicalize site