ChemSpider 2D Image | 2-Amino-2-(3-methyl-4-phosphonophenyl)propanoic acid | C10H14NO5P

2-Amino-2-(3-methyl-4-phosphonophenyl)propanoic acid

  • Molecular FormulaC10H14NO5P
  • Average mass259.196 Da
  • Monoisotopic mass259.060974 Da
  • ChemSpider ID4201447

More details:

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

2-Amino-2-(3-methyl-4-phosphonophenyl)propanoic acid [ACD/IUPAC Name]
2-Amino-2-(3-methyl-4-phosphonophenyl)propansäure [German] [ACD/IUPAC Name]
Acide 2-amino-2-(3-méthyl-4-phosphonophényl)propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-amino-α,3-dimethyl-4-phosphono- [ACD/Index Name]
[339526-74-8] [RN]
2-Amino-2-(3-methyl-4-phosphono-phenyl)-propionic acid
339526-74-8 [RN]
a-Methyl-3-methyl-4-phosphonophenylglycine
MFCD06798363
UBP 1112
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1369
      A selective group III mGlu receptor antagonist (apparent Kd values are 5.1 and 488 ?M for group III and group II mGlu receptors respectively; IC50 > 1 mM for group I, NMDA, AMPA and kainate receptors) . Tocris Bioscience 1369
      A selective group III mGlu receptor antagonist (apparent Kd values are 5.1 and 488 ?M for group III and group II mGlu receptors respectively; IC50 > 1 mM for group I, NMDA, AMPA and kainate receptors). Tocris Bioscience 1369
      A selective group III mGlu receptor antagonist (apparent Kd values are 5.1 and 488 muM for group III and group II mGlu receptors respectively; IC50 > 1 mM for group I, NMDA, AMPA and kainate receptors). Tocris Bioscience 1369
      Glutamate (Metabotropic) Group III Receptors Tocris Bioscience 1369
      Glutamate (Metabotropic) Receptors Tocris Bioscience 1369
      Group III mGlu antagonist Tocris Bioscience 1369

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

Density: 1.5±0.1 g/cm3
Boiling Point: 507.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 260.8±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 60.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.07
ACD/LogD (pH 5.5): -3.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 174.7±5.0 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) =  -2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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):  1.484e+004
       log Kow used: -2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3241e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.481E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.25  (KowWin est)
  Log Kaw used:  -18.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7214
   Biowin2 (Non-Linear Model)     :   0.4837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2896
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1283
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  4.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3178 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+017  hours   (5.101E+015 days)
    Half-Life from Model Lake : 1.335E+018  hours   (5.564E+016 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       8.67e-010       7.7          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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