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Search term: MF = 'C_{27}H_{23}OP'
ChemSpider 2D Image | [(1E)-2,3-Diphenyl-1-propen-1-yl](diphenyl)phosphine oxide | C27H23OP

[(1E)-2,3-Diphenyl-1-propen-1-yl](diphenyl)phosphine oxide

  • Molecular FormulaC27H23OP
  • Average mass394.445 Da
  • Monoisotopic mass394.148651 Da
  • ChemSpider ID9638386

  • Double-bond stereo - Double-bond stereo

More details:

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

[(1E)-2,3-Diphenyl-1-propen-1-yl](diphenyl)phosphine oxide [ACD/IUPAC Name]
[(1E)-2,3-Diphenyl-1-propen-1-yl](diphenyl)phosphinoxid [German] [ACD/IUPAC Name]
Oxyde de [(1E)-2,3-diphényl-1-propén-1-yl](diphényl)phosphine [French] [ACD/IUPAC Name]
Phosphorane, [(1E)-2,3-diphenyl-1-propen-1-yl]diphenyl-, oxide [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 305.7±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42693.29
ACD/KOC (pH 5.5): 71778.48
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42693.29
ACD/KOC (pH 7.4): 71778.48
Polar Surface Area: 27 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 336.9±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  0.0197
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.427E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -8.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1268
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3465
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3951
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 14.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  32.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4119 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.304 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.113E+005
      Log Koc:  5.325 

 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 = 4.012 (BCF = 1.028e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.766E+006  hours   (1.986E+005 days)
    Half-Life from Model Lake : 5.199E+007  hours   (2.166E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.00679         1.14         1000       
   Water     3.15            900          1000       
   Soil      42.7            1.8e+003     1000       
   Sediment  54.2            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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