Diphenyl(propyl)phosphine C15H17P structure

C15H17P structure
Molecular Formula C15H17P
Average mass 228.269 Da
Density
Boiling Point 304.1±0.0 °C at 760 mmHg
Flash Point 150.5±25.6 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point: 304.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 150.5±25.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1806.20
ACD/KOC (pH 5.5): 7460.88
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1806.20
ACD/KOC (pH 7.4): 7460.88
Polar Surface Area: 14 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) = 4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 324.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 63.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000234 (Modified Grain method)
 Subcooled liquid VP: 0.000541 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): 2.541
 log Kow used: 4.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.59405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.56E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.766E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.79 (KowWin est)
 Log Kaw used: -4.195 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.985
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8950
 Biowin2 (Non-Linear Model) : 0.9666
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7387 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5282 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2144
 Biowin6 (MITI Non-Linear Model): 0.1208
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2906
 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): 0.0721 Pa (0.000541 mm Hg)
 Log Koa (Koawin est ): 8.985
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.16E-005 
 Octanol/air (Koa) model: 0.000237 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0015 
 Mackay model : 0.00332 
 Octanol/air (Koa) model: 0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.3646 E-12 cm3/molecule-sec
 Half-Life = 1.681 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.166 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00241 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.792E+004
 Log Koc: 4.832 

 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 = 2.986 (BCF = 967.4)
 log Kow used: 4.79 (estimated)

 Volatilization from Water:
 Henry LC: 1.56E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 568.6 hours (23.69 days)
 Half-Life from Model Lake : 6330 hours (263.7 days)

 Removal In Wastewater Treatment:
 Total removal: 69.96 percent
 Total biodegradation: 0.62 percent
 Total sludge adsorption: 69.32 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.844 40.3 1000 
 Water 13 900 1000 
 Soil 67.4 1.8e+003 1000 
 Sediment 18.8 8.1e+003 0 
 Persistence Time: 1.35e+003 hr




 

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