ChemSpider 2D Image | Aminomethylphosphonic acid | CH6NO3P

Aminomethylphosphonic acid

  • Molecular FormulaCH6NO3P
  • Average mass111.037 Da
  • Monoisotopic mass111.008530 Da
  • ChemSpider ID13399

More details:






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

(Aminomethyl)phosphonate [ACD/IUPAC Name]
(Aminomethyl)phosphonic acid [ACD/IUPAC Name]
(Aminomethyl)phosphonsäure [German] [ACD/IUPAC Name]
1066-51-9 [RN]
Acide (aminométhyl)phosphonique [French] [ACD/IUPAC Name]
Aminomethylphosphonic acid [Wiki]
Phosphonic acid, (aminomethyl)- [ACD/Index Name]
(1-Aminomethyl)phosphonic acid
(Aminomethane)phosphonic acid
[1066-51-9]
More...

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

90825O5C1U [DBID]
08385_FLUKA [DBID]
324817_ALDRICH [DBID]
A0539_SIGMA [DBID]
c0136 [DBID]
C11033 [DBID]
Caswell No. 037C [DBID]
CHEBI:28812 [DBID]
EPA Pesticide Chemical Code 207800 [DBID]
MET1051A_SUPELCO [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      26-37 Alfa Aesar L09833
      36/37/38 Alfa Aesar L09833
      H315-H319-H335 Alfa Aesar L09833
      IRRITANT Alfa Aesar L09833
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L09833
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L09833
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L09833
    • Chemical Class:

      A member of the class of phosphonic acids that is phosphonic acid substituted by an aminomethyl group. It is a metabolite of the herbicide glyphosate. ChEBI CHEBI:28812

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

Density: 1.6±0.1 g/cm3
Boiling Point: 358.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.3±6.0 kJ/mol
Flash Point: 170.3±28.4 °C
Index of Refraction: 1.506
Molar Refractivity: 20.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.76
ACD/LogD (pH 5.5): -5.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 85.7±3.0 dyne/cm
Molar Volume: 67.9±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) =  -2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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: -2.17 (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 :   1.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.416E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (KowWin est)
  Log Kaw used:  -13.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.9270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9782  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.3694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0394
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 11.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.0325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9662 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (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: -2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.936E+011  hours   (2.057E+010 days)
    Half-Life from Model Lake : 5.384E+012  hours   (2.243E+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       2.97e-008       8.57         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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