di-t-Bu-XPhos C29H45P structure

C29H45P structure
Molecular Formula C29H45P
Average mass 424.641 Da
Density
Boiling Point 493.5±45.0 °C at 760 mmHg
Flash Point 267.7±35.0 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point: 493.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 267.7±35.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 10.80
ACD/LogD (pH 5.5): 9.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3928173.00
ACD/LogD (pH 7.4): 9.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3928173.00
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) = 11.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 457.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): 175.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.65E-009 (Modified Grain method)
 Subcooled liquid VP: 3.16E-007 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): 3.625e-007
 log Kow used: 11.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0637e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.07E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.333E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 11.44 (KowWin est)
 Log Kaw used: -2.359 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.799
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3415
 Biowin2 (Non-Linear Model) : 0.0087
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6119 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7226 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3910
 Biowin6 (MITI Non-Linear Model): 0.0008
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.6039
 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): 4.21E-005 Pa (3.16E-007 mm Hg)
 Log Koa (Koawin est ): 13.799
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0712 
 Octanol/air (Koa) model: 15.5 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.72 
 Mackay model : 0.851 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 29.8159 E-12 cm3/molecule-sec
 Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.305 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.68E+007
 Log Koc: 7.885 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 11.44 (estimated)

 Volatilization from Water:
 Henry LC: 0.000107 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 13.38 hours
 Half-Life from Model Lake : 318.7 hours (13.28 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.0255 8.61 1000 
 Water 0.708 4.32e+003 1000 
 Soil 42.7 8.64e+003 1000 
 Sediment 56.6 3.89e+004 0 
 Persistence Time: 1.15e+004 hr




 

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