2-(diphenylphosphinoamino)pyridine C17H15N2P structure

C17H15N2P structure
Molecular Formula C17H15N2P
Average mass 278.288 Da
Density
Boiling Point 425.3±37.0 °C at 760 mmHg
Flash Point 211.0±26.5 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point: 425.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.0±26.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 587.58
ACD/KOC (pH 5.5): 3108.82
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 753.25
ACD/KOC (pH 7.4): 3985.38
Polar Surface Area: 39 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) = 4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 401.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 147.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.33E-007 (Modified Grain method)
 Subcooled liquid VP: 7.51E-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): 5.836
 log Kow used: 4.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18.077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.08E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.717E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.04 (KowWin est)
 Log Kaw used: -10.481 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.521
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7167
 Biowin2 (Non-Linear Model) : 0.7344
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4140 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4373 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0342
 Biowin6 (MITI Non-Linear Model): 0.0136
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5775
 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): 0.001 Pa (7.51E-006 mm Hg)
 Log Koa (Koawin est ): 14.521
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.003 
 Octanol/air (Koa) model: 81.5 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0976 
 Mackay model : 0.193 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.9944 E-12 cm3/molecule-sec
 Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.701 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.342E+005
 Log Koc: 5.128 

 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 = 2.409 (BCF = 256.6)
 log Kow used: 4.04 (estimated)

 Volatilization from Water:
 Henry LC: 8.08E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.209E+009 hours (5.037E+007 days)
 Half-Life from Model Lake : 1.319E+010 hours (5.495E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 31.92 percent
 Total biodegradation: 0.34 percent
 Total sludge adsorption: 31.59 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 6.57e-006 21.4 1000 
 Water 10.9 900 1000 
 Soil 86.3 1.8e+003 1000 
 Sediment 2.82 8.1e+003 0 
 Persistence Time: 1.89e+003 hr




 

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