1,3-bis(diphenylphosphino)propane C27H26P2 structure

C27H26P2 structure
Molecular Formula C27H26P2
Average mass 412.443 Da
Density
Boiling Point 529.7±33.0 °C at 760 mmHg
Flash Point 291.5±31.7 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point: 529.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 291.5±31.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.95
ACD/LogD (pH 5.5): 7.30
ACD/BCF (pH 5.5): 207700.78
ACD/KOC (pH 5.5): 222739.83
ACD/LogD (pH 7.4): 7.30
ACD/BCF (pH 7.4): 207700.78
ACD/KOC (pH 7.4): 222739.83
Polar Surface Area: 27 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) = 7.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 513.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): 199.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.79E-010 (Modified Grain method)
 Subcooled liquid VP: 1.25E-008 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): 0.0006069
 log Kow used: 7.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.3793e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.87E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.601E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.76 (KowWin est)
 Log Kaw used: -9.117 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.877
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0635
 Biowin2 (Non-Linear Model) : 0.9872
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3757 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2722 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2023
 Biowin6 (MITI Non-Linear Model): 0.0034
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1218
 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): 1.67E-006 Pa (1.25E-008 mm Hg)
 Log Koa (Koawin est ): 16.877
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8 
 Octanol/air (Koa) model: 1.85E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.985 
 Mackay model : 0.993 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.5101 E-12 cm3/molecule-sec
 Half-Life = 0.929 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.151 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.943E+008
 Log Koc: 8.288 

 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 = 3.771 (BCF = 5904)
 log Kow used: 7.76 (estimated)

 Volatilization from Water:
 Henry LC: 1.87E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.359E+007 hours (2.649E+006 days)
 Half-Life from Model Lake : 6.937E+008 hours (2.89E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 94.00 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.22 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 0.00569 22.3 1000 
 Water 1.62 900 1000 
 Soil 40.1 1.8e+003 1000 
 Sediment 58.3 8.1e+003 0 
 Persistence Time: 4.05e+003 hr




 

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