ChemSpider 2D Image | Triphenylcarbethoxymethylenephosphorane | C22H21O2P

Triphenylcarbethoxymethylenephosphorane

  • Molecular FormulaC22H21O2P
  • Average mass348.375 Da
  • Monoisotopic mass348.127930 Da
  • ChemSpider ID63836

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

((Ethoxycarbonyl)methylene)triphenylphosphorane
(CARBETHOXYMETHYLENE)TRIPHENYLPHOSPHORANE
(Ethoxycarbonylmethylene)triphenylphosphorane
(Triphénylphosphoranylidène)acétate d'éthyle [French] [ACD/IUPAC Name]
[(Ethoxycarbonyl)methylene]triphenylphosphorane
1099-45-2 [RN]
214-151-7 [EINECS]
Acetic acid, (triphenylphosphoranylidene)-, ethyl ester
Acetic acid, 2-(triphenylphosphoranylidene)-, ethyl ester [ACD/Index Name]
Carbethoxymethylidenetriphenylphosphorane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

02595_FLUKA [DBID]
C5106_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 72406 [DBID]
NSC72406 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Novochemy [NC-29950]
    • Safety:

      20/21/36/37/39 Novochemy [NC-29950]
      36/37/38 Novochemy [NC-29950]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12896
      GHS07; GHS09 Novochemy [NC-29950]
      H332; H403 Novochemy [NC-29950]
      IRRITANT Matrix Scientific 075298
      Irritant/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 56367, 6678-1-01
      P301+P310; P337+P313 Novochemy [NC-29950]
      R22 Novochemy [NC-29950]
      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 [NC-29950]

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




                    

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