ChemSpider 2D Image | Diphenyl (7-methyloctyl)phosphonate | C21H29O3P

Diphenyl (7-methyloctyl)phosphonate

  • Molecular FormulaC21H29O3P
  • Average mass360.427 Da
  • Monoisotopic mass360.185425 Da
  • ChemSpider ID107194

More details:

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

(7-Méthyloctyl)phosphonate de diphényle [French] [ACD/IUPAC Name]
249-280-8 [EINECS]
28878-99-1 [RN]
Diphenyl (7-methyloctyl)phosphonate [ACD/IUPAC Name]
Diphenyl-(7-methyloctyl)phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-(7-methyloctyl)-, diphenyl ester [ACD/Index Name]
DIPHENYL 7-METHYLOCTYLPHOSPHONATE
diphenyl isononyl phosphinate
DIPHENYL(7-METHYLOCTYL)PHOSPHONATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 239.3±41.6 °C
Index of Refraction: 1.521
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 17907.31
ACD/KOC (pH 5.5): 38539.50
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17907.31
ACD/KOC (pH 7.4): 38539.50
Polar Surface Area: 45 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 338.4±3.0 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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-007  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  0.008272
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12854 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -4.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8321
   Biowin2 (Non-Linear Model)     :   0.8159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0313
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1491
 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):  0.000101 Pa (7.54E-007 mm Hg)
  Log Koa (Koawin est  ): 10.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1630 E-12 cm3/molecule-sec
      Half-Life =     0.589 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.461E+004
      Log Koc:  4.165 

 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 = 4.540 (BCF = 3.464e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      675.6  hours   (28.15 days)
    Half-Life from Model Lake :       7529  hours   (313.7 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.138           14.1         1000       
   Water     2.19            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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