ChemSpider 2D Image | Dimethyl (methoxymethyl)phosphonate | C4H11O4P

Dimethyl (methoxymethyl)phosphonate

  • Molecular FormulaC4H11O4P
  • Average mass154.102 Da
  • Monoisotopic mass154.039490 Da
  • ChemSpider ID125765

More details:






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

(Méthoxyméthyl)phosphonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl (methoxymethyl)phosphonate [ACD/IUPAC Name]
Dimethyl-(methoxymethyl)phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, methoxymethyl-, dimethyl ester
Phosphonic acid, P-(methoxymethyl)-, dimethyl ester [ACD/Index Name]
42029-30-1 [RN]
dimethoxyphosphoryl(methoxy)methane
dimethyl methoxymethylphosphonate

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

NCIOpen2_000041 [DBID]
NSC41929 [DBID]
NSC62261 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 177.8±23.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 75.7±42.9 °C
Index of Refraction: 1.390
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.54
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.54
Polar Surface Area: 55 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 137.8±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.467  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.469E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -6.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3268
   Biowin2 (Non-Linear Model)     :   0.0686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3058
   Biowin6 (MITI Non-Linear Model):   0.1762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3661
 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):  56.9 Pa (0.427 mm Hg)
  Log Koa (Koawin est  ): 4.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-008 
       Octanol/air (Koa) model:  1.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-006 
       Mackay model           :  4.22E-006 
       Octanol/air (Koa) model:  1.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1030 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.1
      Log Koc:  1.149 

 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: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.978E+004  hours   (2074 days)
    Half-Life from Model Lake : 5.432E+005  hours   (2.263E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.303           21.2         1000       
   Water     40.1            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 533 hr




                    

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