(Carbethoxyethylidene)triphenylphosphorane C23H23O2P structure

C23H23O2P structure
Molecular Formula C23H23O2P
Average mass 362.401 Da
Density 1.1±0.1 g/cm3
Boiling Point 497.2±28.0 °C at 760 mmHg
Flash Point 267.6±44.3 °C
Molar Refractivity 107.3±0.4 cm3
Polarizability 42.5±0.5 10-24cm3
Surface Tension 45.9±5.0 dyne/cm
Molar Volume 316.4±5.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-31247]
    • Safety:

      20/21/22 Novochemy
      [NC-31247]
      20/21/36/37/39 Novochemy
      [NC-31247]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15619
      GHS07; GHS09 Novochemy
      [NC-31247]
      H332; H403 Novochemy
      [NC-31247]
      Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon SynQuest 6678-1-X0
      IRRITANT Matrix Scientific 074311
      Irritant SynQuest 66223, 6678-1-X0
      P301+P310; P337+P313 Novochemy
      [NC-31247]
      Warning Novochemy
      [NC-31247]
      Xn Novochemy
      [NC-31247]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 267.6±44.3 °C
Index of Refraction: 1.593
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2561.90
ACD/KOC (pH 5.5): 9581.75
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2561.90
ACD/KOC (pH 7.4): 9581.75
Polar Surface Area: 36 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 316.4±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) = 7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 456.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 165.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.22E-008 (Modified Grain method)
 Subcooled liquid VP: 3.4E-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): 0.004257
 log Kow used: 7.13 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0031272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.65E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.367E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.13 (KowWin est)
 Log Kaw used: -8.171 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.301
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1335
 Biowin2 (Non-Linear Model) : 0.9994
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6045 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5685 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1512
 Biowin6 (MITI Non-Linear Model): 0.0384
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0979
 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): 4.53E-005 Pa (3.4E-007 mm Hg)
 Log Koa (Koawin est ): 15.301
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0662 
 Octanol/air (Koa) model: 491 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.705 
 Mackay model : 0.841 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.6785 E-12 cm3/molecule-sec
 Half-Life = 1.393 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.716 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.178E+006
 Log Koc: 6.071 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec
 Kb Half-Life at pH 8: 3.759 years 
 Kb Half-Life at pH 7: 37.592 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 4.634 (BCF = 4.305e+004)
 log Kow used: 7.13 (estimated)

 Volatilization from Water:
 Henry LC: 1.65E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.755E+006 hours (2.815E+005 days)
 Half-Life from Model Lake : 7.369E+007 hours (3.07E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 93.89 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.12 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 0.00222 33.4 1000 
 Water 1.73 900 1000 
 Soil 40.8 1.8e+003 1000 
 Sediment 57.4 8.1e+003 0 
 Persistence Time: 4.01e+003 hr




 

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