ChemSpider 2D Image | MAP4 | C5H12NO5P

MAP4

  • Molecular FormulaC5H12NO5P
  • Average mass197.126 Da
  • Monoisotopic mass197.045303 Da
  • ChemSpider ID1406343

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

157381-42-5 [RN]
4-Phosphono-L-isovalin [German] [ACD/IUPAC Name]
4-Phosphono-L-isovaline [ACD/IUPAC Name]
4-Phosphono-L-isovaline [French] [ACD/IUPAC Name]
L-Isovaline, 4-phosphono- [ACD/Index Name]
MAP4
(2S)-2-amino-2-methyl-4-phosphonobutanoic acid
(2S)-2-AMINO-METHYL-4-PHOSPHONOBUTANOIC ACID
(2S,3S,4S)-2-Methyl-2-(carboxycyclopropyl)glycine
(S)-2-Amino-2-methyl-4-phosphonobutanoic acid
More...

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

NCGC00024744-01 [DBID]
Tocris-0711 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 711
      Glutamate (Metabotropic) Group II Receptors Tocris Bioscience 711
      Glutamate (Metabotropic) Receptors Tocris Bioscience 711
      Potent group II mGlu agonist. Also specific group III mGlu antagonist Tocris Bioscience 0711, 711
      Selective group III metabotropic glutamate receptor antagonist in some electrophysiological systems. Group II/group III agonist in certain neurochemical systems. Tocris Bioscience 0711, 711

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

Density: 1.5±0.1 g/cm3
Boiling Point: 472.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 239.3±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.04
ACD/LogD (pH 5.5): -5.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 78.4±3.0 dyne/cm
Molar Volume: 128.6±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) =  -3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 5.22E-009 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):  4.36e+005
       log Kow used: -3.58 (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 :   4.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.58  (KowWin est)
  Log Kaw used:  -16.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6963
   Biowin2 (Non-Linear Model)     :   0.5595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9405  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8387  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5070
   Biowin6 (MITI Non-Linear Model):   0.2616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8383
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.96E-007 Pa (5.22E-009 mm Hg)
  Log Koa (Koawin est  ): 13.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31 
       Octanol/air (Koa) model:  3.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5292 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.14
      Log Koc:  1.664 

 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: -3.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.89E+015  hours   (7.874E+013 days)
    Half-Life from Model Lake : 2.062E+016  hours   (8.59E+014 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       2.93e-009       10.5         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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