ChemSpider 2D Image | (PHENACYLIDENE)TRIPHENYLPHOSPHORANE | C26H21OP

(PHENACYLIDENE)TRIPHENYLPHOSPHORANE

  • Molecular FormulaC26H21OP
  • Average mass380.418 Da
  • Monoisotopic mass380.132996 Da
  • ChemSpider ID63262

More details:

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

(PHENACYLIDENE)TRIPHENYLPHOSPHORANE
(phenacylidenetriphenyl)phosphorane
1-PHENYL-2-(TRIPHENYL-PHOSPHANYLIDENE)-ETHANONE
1-Phenyl-2-(triphenylphosphoranyliden)ethanon [German] [ACD/IUPAC Name]
1-Phenyl-2-(triphenylphosphoranylidene)ethanone [ACD/IUPAC Name]
1-Phényl-2-(triphénylphosphoranylidène)éthanone [French] [ACD/IUPAC Name]
2-(Triphenylphosphoranylidene)acetophenone
859-65-4 [RN]
Acetophenone, 2- (triphenylphosphoranylidene)-
Ethanone, 1-phenyl-2- (triphenylphosphoranylidene)-
More...

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

AE-641/02518058 [DBID]
AIDS155853 [DBID]
AIDS-155853 [DBID]
BRN 0620285 [DBID]
NSC 167167 [DBID]
NSC167167 [DBID]
SKF 45359 [DBID]
ZINC08385751 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 550.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 287.0±25.4 °C
Index of Refraction: 1.647
Molar Refractivity: 116.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6695.82
ACD/KOC (pH 5.5): 19059.07
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6695.82
ACD/KOC (pH 7.4): 19059.07
Polar Surface Area: 27 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 320.8±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-008 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):  0.00656
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.350E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -9.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0856
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1882
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7575
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 16.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  6.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0820 E-12 cm3/molecule-sec
      Half-Life =     1.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.197E+006
      Log Koc:  6.716 

 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 = 4.520 (BCF = 3.314e+004)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.183E+008  hours   (9.098E+006 days)
    Half-Life from Model Lake : 2.382E+009  hours   (9.925E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.00106         28.3         1000       
   Water     1.91            900          1000       
   Soil      41.8            1.8e+003     1000       
   Sediment  56.3            8.1e+003     0          
     Persistence Time: 3.93e+003 hr

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