ChemSpider 2D Image | N-METHYLAMINOMETHYL PHOSPHONIC ACID | C2H8NO3P

N-METHYLAMINOMETHYL PHOSPHONIC ACID

  • Molecular FormulaC2H8NO3P
  • Average mass125.064 Da
  • Monoisotopic mass125.024178 Da
  • ChemSpider ID89972

More details:

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

[(Methylamino)methyl]phosphonic acid [ACD/IUPAC Name]
[(Methylamino)methyl]phosphonsäure [German] [ACD/IUPAC Name]
35404-71-8 [RN]
Acide [(méthylamino)méthyl]phosphonique [French] [ACD/IUPAC Name]
N-METHYLAMINOMETHYL PHOSPHONIC ACID
Phosphonic acid, [(methylamino)methyl]- [ACD/Index Name]
((Methylamino)methyl)phosphonic acid
(methylamino)methylphosphonic acid
[(Methylamino)methyl] Phosphonic Acid
364-71-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 244826 [DBID]
NSC244826 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 301.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±6.0 kJ/mol
    Flash Point: 135.9±28.4 °C
    Index of Refraction: 1.467
    Molar Refractivity: 24.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -2.53
    ACD/LogD (pH 5.5): -4.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 79 Å2
    Polarizability: 9.9±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 89.5±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) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000102 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):  1e+006
       log Kow used: -1.70 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.248E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (KowWin est)
  Log Kaw used:  -12.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8418
   Biowin2 (Non-Linear Model)     :   0.9124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9472  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4232
   Biowin6 (MITI Non-Linear Model):   0.2849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9598
 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):  0.0136 Pa (0.000102 mm Hg)
  Log Koa (Koawin est  ): 11.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.0436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0079 
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2310 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.572
      Log Koc:  0.553 

 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: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.381E+011  hours   (9.92E+009 days)
    Half-Life from Model Lake : 2.597E+012  hours   (1.082E+011 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       6.54e-008       3.51         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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