ChemSpider 2D Image | Methylphosphonic acid | CH5O3P

Methylphosphonic acid

  • Molecular FormulaCH5O3P
  • Average mass96.022 Da
  • Monoisotopic mass95.997627 Da
  • ChemSpider ID13220

More details:






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

213-607-2 [EINECS]
329W4YM10Z
993-13-5 [RN]
Acide méthylphosphonique [French] [ACD/IUPAC Name]
methyl-Phosphonic acid
Methylphosphonic acid [ACD/IUPAC Name] [Wiki]
Methylphosphonsäure [German] [ACD/IUPAC Name]
Phosphonic acid, methyl- [ACD/Index Name]
Phosphonic acid, methyl-,
More...

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

289868_ALDRICH [DBID]
64259_FLUKA [DBID]
AI3-51156 [DBID]
c0692 [DBID]
CHEBI:25332 [DBID]
HSDB 6762 [DBID]
NSC 119358 [DBID]
NSC119358 [DBID]
NSC289163 [DBID]
NSC289414 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      103-107 °C Alfa Aesar
      106 °C Oxford University Chemical Safety Data (No longer updated) More details
      103-106 °C Merck Millipore 4497, 843821
      106 °C Jean-Claude Bradley Open Melting Point Dataset 15924
      108.5 °C Jean-Claude Bradley Open Melting Point Dataset 18721
      105 °C Jean-Claude Bradley Open Melting Point Dataset 7723
      103-107 °C Alfa Aesar A12619
      108.5 °C Parchem – fine & specialty chemicals 39109
  • Miscellaneous
    • Appearance:

      white crystals or flakes Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-36/37/39-45 Alfa Aesar A12619
      34 Alfa Aesar A12619
      8 Alfa Aesar A12619
      Danger Alfa Aesar A12619
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A12619
      H314 Alfa Aesar A12619
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A12619
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A one-carbon compound that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a methyl group. ChEBI CHEBI:45129

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

Density: 1.5±0.1 g/cm3
Boiling Point: 265.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 114.2±22.6 °C
Index of Refraction: 1.431
Molar Refractivity: 16.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.02
ACD/LogD (pH 5.5): -4.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 64.2±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000327  (Modified Grain method)
    MP  (exp database):  108.5 deg C
    Subcooled liquid VP: 0.00216 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):  4.732e+005
       log Kow used: -0.70 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L ( deg C)
        Exper. Ref:  ROSENBLATT,DH ET AL. (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  ROSENBLATT,DH ET AL. (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.731E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4269
   Biowin6 (MITI Non-Linear Model):   0.4435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  0.288 Pa (0.00216 mm Hg)
  Log Koa (Koawin est  ): 8.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  9.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000376 
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  0.00779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4160 E-12 cm3/molecule-sec
      Half-Life =    25.712 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.703E+007  hours   (1.959E+006 days)
    Half-Life from Model Lake :  5.13E+008  hours   (2.138E+007 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       0.000288        617          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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