(Methoxymethylene)(triphenyl)phosphorane C20H19OP structure

C20H19OP structure
Molecular Formula C20H19OP
Average mass 306.338 Da
Density 1.1±0.1 g/cm3
Boiling Point 442.8±28.0 °C at 760 mmHg
Flash Point 221.6±24.0 °C
Molar Refractivity 93.5±0.4 cm3
Polarizability 37.1±0.5 10-24cm3
Surface Tension 45.0±5.0 dyne/cm
Molar Volume 271.0±5.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 442.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 221.6±24.0 °C
Index of Refraction: 1.606
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1828.95
ACD/KOC (pH 5.5): 7528.02
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1828.95
ACD/KOC (pH 7.4): 7528.02
Polar Surface Area: 19 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 271.0±5.0 cm3

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 410.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): 132.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.85E-007 (Modified Grain method)
 Subcooled liquid VP: 4.57E-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): 0.4307
 log Kow used: 5.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.31799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.59E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.603E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.17 (KowWin est)
 Log Kaw used: -7.727 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.897
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6386
 Biowin2 (Non-Linear Model) : 0.6517
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5795 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4107 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1248
 Biowin6 (MITI Non-Linear Model): 0.0090
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4435
 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): 0.000609 Pa (4.57E-006 mm Hg)
 Log Koa (Koawin est ): 12.897
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00492 
 Octanol/air (Koa) model: 1.94 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.151 
 Mackay model : 0.283 
 Octanol/air (Koa) model: 0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.5131 E-12 cm3/molecule-sec
 Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.933 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.217 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.387E+005
 Log Koc: 5.142 

 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 = 3.283 (BCF = 1920)
 log Kow used: 5.17 (estimated)

 Volatilization from Water:
 Henry LC: 4.59E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.233E+006 hours (9.302E+004 days)
 Half-Life from Model Lake : 2.436E+007 hours (1.015E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 82.41 percent
 Total biodegradation: 0.71 percent
 Total sludge adsorption: 81.70 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 0.00312 13.9 1000 
 Water 7.29 900 1000 
 Soil 68.7 1.8e+003 1000 
 Sediment 24 8.1e+003 0 
 Persistence Time: 2.38e+003 hr




 

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