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Search term: MF = 'C_{9}H_{13}O_{4}P'
ChemSpider 2D Image | Dimethyl (4-methoxyphenyl)phosphonate | C9H13O4P

Dimethyl (4-methoxyphenyl)phosphonate

  • Molecular FormulaC9H13O4P
  • Average mass216.171 Da
  • Monoisotopic mass216.055145 Da
  • ChemSpider ID9519888

More details:

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

(4-Méthoxyphényl)phosphonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl (4-methoxyphenyl)phosphonate [ACD/IUPAC Name]
Dimethyl-(4-methoxyphenyl)phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-(4-methoxyphenyl)-, dimethyl ester [ACD/Index Name]
15286-19-8 [RN]
PHOSPHONIC ACID, (4-METHOXYPHENYL)-, DIMETHYL ESTER

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

Density: 1.2±0.1 g/cm3
Boiling Point: 289.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 142.7±42.9 °C
Index of Refraction: 1.484
Molar Refractivity: 52.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.76
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.76
Polar Surface Area: 55 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 183.8±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000778  (Modified Grain method)
    Subcooled liquid VP: 0.00166 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):  8889
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80226 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 :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.490E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -7.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7765
   Biowin2 (Non-Linear Model)     :   0.8991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2984
   Biowin6 (MITI Non-Linear Model):   0.1355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3937
 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):  0.221 Pa (0.00166 mm Hg)
  Log Koa (Koawin est  ): 7.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  1.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000489 
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9096 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.555E+005  hours   (1.898E+004 days)
    Half-Life from Model Lake : 4.969E+006  hours   (2.07E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0245          9.2          1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 992 hr

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