Triphenylcarbethoxymethylenephosphorane C22H21O2P structure – Flashcards

Flashcard maker : Kenneth McQuaid

Molecular Formula C22H21O2P
Average mass 348.375 Da
Density 1.2±0.1 g/cm3
Boiling Point 490.4±28.0 °C at 760 mmHg
Flash Point 263.5±44.3 °C
Molar Refractivity 102.9±0.4 cm3
Polarizability 40.8±0.5 10-24cm3
Surface Tension 47.2±5.0 dyne/cm
Molar Volume 300.3±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      128-130 °C SynQuest
      130 °C TCI T1944
      126-130 °C Alfa Aesar
      125-128 °C Merck Millipore 4314, 841021
      126-130 °C Matrix Scientific
      126-130 °C Alfa Aesar A12896
      126-130 °C Matrix Scientific 075298
      128-130 °C SynQuest 56367, 6678-1-01
      125-127 °C Oakwood
      125-127 °C LabNetwork LN00174330
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      128-130 °C J&K Scientific 347745
      130 °C TCI
      130 °C TCI T1944
  • Miscellaneous
    • Appearance:

      White powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      36/37/38 Novochemy
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12896
      GHS07; GHS09 Novochemy
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 075298
      Irritant/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 56367, 6678-1-01
      P301+P310; P337+P313 Novochemy
      R22 Novochemy
      R3/37/38 SynQuest 56367, 6678-1-01
      S3/7,S6,S22,S24/25,S36/37/39,S45 SynQuest 56367, 6678-1-01
      T Abblis Chemicals AB1002228
      Warning Novochemy

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 263.5±44.3 °C
Index of Refraction: 1.601
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1976.77
ACD/KOC (pH 5.5): 7958.71
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1976.77
ACD/KOC (pH 7.4): 7958.71
Polar Surface Area: 36 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 300.3±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) = 5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 447.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): 164.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.03E-008 (Modified Grain method)
 Subcooled liquid VP: 5.51E-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): 0.05049
 log Kow used: 5.97 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.021008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.24E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.843E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.97 (KowWin est)
 Log Kaw used: -8.295 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.265
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1401
 Biowin2 (Non-Linear Model) : 0.9995
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6355 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5887 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1419
 Biowin6 (MITI Non-Linear Model): 0.0505
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0116
 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): 7.35E-005 Pa (5.51E-007 mm Hg)
 Log Koa (Koawin est ): 14.265
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0408 
 Octanol/air (Koa) model: 45.2 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.596 
 Mackay model : 0.766 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.1126 E-12 cm3/molecule-sec
 Half-Life = 1.318 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.821 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.681 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.897E+005
 Log Koc: 5.839 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec
 Kb Half-Life at pH 8: 183.520 days 
 Kb Half-Life at pH 7: 5.024 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.897 (BCF = 7891)
 log Kow used: 5.97 (estimated)

 Volatilization from Water:
 Henry LC: 1.24E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.813E+006 hours (3.672E+005 days)
 Half-Life from Model Lake : 9.614E+007 hours (4.006E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 92.02 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.25 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 0.00143 31.6 1000 
 Water 3.37 900 1000 
 Soil 49.1 1.8e+003 1000 
 Sediment 47.5 8.1e+003 0 
 Persistence Time: 3.34e+003 hr


Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds