ChemSpider 2D Image | methyl methylphosphonic acid | C2H7O3P

methyl methylphosphonic acid

  • Molecular FormulaC2H7O3P
  • Average mass110.049 Da
  • Monoisotopic mass110.013283 Da
  • ChemSpider ID280136

More details:

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

1066-53-1 [RN]
Hydrogénométhylphosphonate de méthyle [French] [ACD/IUPAC Name]
Methyl hydrogen methylphosphonate [ACD/IUPAC Name]
methyl methylphosphonic acid
Methyl-hydrogenmethylphosphonat [German] [ACD/IUPAC Name]
Monomethyl methylphosphonate
Phosphonic acid, P-methyl-, monomethyl ester [ACD/Index Name]
25589-01-9 [RN]
29359-56-6 [RN]
29359-57-7 [RN]
More...

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

NSC289141 [DBID]
NSC289144 [DBID]
NSC289154 [DBID]
NSC289159 [DBID]
NSC289174 [DBID]
NSC289176 [DBID]
NSC289214 [DBID]
NSC289386 [DBID]
NSC289389 [DBID]
NSC289391 [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: 159.0±23.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 43.6±6.0 kJ/mol
Flash Point: 50.0±22.6 °C
Index of Refraction: 1.395
Molar Refractivity: 21.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.44
ACD/LogD (pH 5.5): -3.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 89.6±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) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0622  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.839e+005
       log Kow used: -0.64 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.346E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -6.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6952
   Biowin2 (Non-Linear Model)     :   0.8094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9560  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3856
   Biowin6 (MITI Non-Linear Model):   0.3515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  7.45 Pa (0.0559 mm Hg)
  Log Koa (Koawin est  ): 6.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-007 
       Octanol/air (Koa) model:  3.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-005 
       Mackay model           :  3.22E-005 
       Octanol/air (Koa) model:  2.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0640 E-12 cm3/molecule-sec
      Half-Life =     3.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.937
      Log Koc:  0.287 

 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: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+005  hours   (6562 days)
    Half-Life from Model Lake : 1.718E+006  hours   (7.159E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0906          83.8         1000       
   Water     39              360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr

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