ChemSpider 2D Image | (Phenoxymethyl)(diphenyl)phosphine oxide | C19H17O2P

(Phenoxymethyl)(diphenyl)phosphine oxide

  • Molecular FormulaC19H17O2P
  • Average mass308.311 Da
  • Monoisotopic mass308.096619 Da
  • ChemSpider ID1683071

More details:

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

(Phenoxymethyl)(diphenyl)phosphine oxide [ACD/IUPAC Name]
(Phenoxymethyl)(diphenyl)phosphinoxid [German] [ACD/IUPAC Name]
Oxyde de (phénoxyméthyl)(diphényl)phosphine [French] [ACD/IUPAC Name]
Phosphorane, (phenoxymethyl)diphenyl-, oxide [ACD/Index Name]
[(DIPHENYLPHOSPHOROSO)METHOXY]BENZENE
92465-83-3 [RN]
PHOSPHINE OXIDE, (PHENOXYMETHYL)DIPHENYL-

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

BIM-0011520.P001 [DBID]
CBMicro_011539 [DBID]
MLS000573222 [DBID]
SMR000184473 [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: 441.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 233.9±44.3 °C
Index of Refraction: 1.607
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 479.11
ACD/KOC (pH 5.5): 2885.74
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.11
ACD/KOC (pH 7.4): 2885.74
Polar Surface Area: 36 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 258.6±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-007  (Modified Grain method)
    Subcooled liquid VP: 1.65E-006 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):  23.68
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.452E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -8.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1169
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1628
   Biowin6 (MITI Non-Linear Model):   0.0562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2632
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1011 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  689.8
      Log Koc:  2.839 

 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 = 1.704 (BCF = 50.56)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+007  hours   (4.818E+005 days)
    Half-Life from Model Lake : 1.262E+008  hours   (5.256E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00102         8.25         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.372           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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