ChemSpider 2D Image | DL-AP4 | C4H10NO5P

DL-AP4

  • Molecular FormulaC4H10NO5P
  • Average mass183.100 Da
  • Monoisotopic mass183.029663 Da
  • ChemSpider ID2122

More details:

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

(±)-2-Amino-4-phosphonobutyric acid
(±)-2-Amino-4-phosphonobutyric acid
(±)-AP-4
(±)-AP-4
20263-07-4 [RN]
2-amino-4-phosphono-butanoic acid
2-Amino-4-phosphonobutanoic acid [ACD/IUPAC Name]
2-Amino-4-phosphonobutansäure [German] [ACD/IUPAC Name]
2-amino-4-phosphonobutyric acid
Acide 2-amino-4-phosphonobutanoïque [French] [ACD/IUPAC Name]
More...

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

H8B59H10OK [DBID]
UNII:H8B59H10OK [DBID]
20263-07-04 [DBID]
A1910_SIAL [DBID]
BRN 5255932 [DBID]
EU-0100064 [DBID]
NCI60_002523 [DBID]
NSC 30079 [DBID]
NSC30079 [DBID]
NSC354086 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar L17671
      36/37/38 Alfa Aesar L17671
      H315-H319-H335 Alfa Aesar L17671
      IRRITANT Alfa Aesar L17671
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L17671
      Warning Alfa Aesar L17671

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0249
      Broad spectrum EAA antagonist Tocris Bioscience 0101, 101
      Broad spectrum EAA ligand. D-isomer, L-isomer and Sodium Salt also available. Tocris Bioscience 101
      Broad spectrum EAA ligand. Separate isomers D-AP4 and L-AP4 also available (Cat. No's. 0102 and 0103 respectively). Tocris Bioscience 0101, 101
      Broad spectrum glutamate antagonist Hello Bio HB0249
      Broad spectrum glutamate antagonist. Produces depolarizing responses in the cerebral cortex for a short time period after quisqualate application. Hello Bio HB0249
      Glutamate (Ionotropic) Receptors Tocris Bioscience 101
      Ion Channels Tocris Bioscience 101
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/Miscellaneous Hello Bio HB0249
      Ligand-gated Ion Channels Tocris Bioscience 101

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

Density: 1.6±0.1 g/cm3
Boiling Point: 491.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.1±6.0 kJ/mol
Flash Point: 251.2±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.39
ACD/LogD (pH 5.5): -6.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 88.8±3.0 dyne/cm
Molar Volume: 112.4±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) =  -4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-011  (Modified Grain method)
    Subcooled liquid VP: 8.61E-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):  1e+006
       log Kow used: -4.03 (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 :   3.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.03  (KowWin est)
  Log Kaw used:  -16.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8869
   Biowin2 (Non-Linear Model)     :   0.8968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1836  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4300
   Biowin6 (MITI Non-Linear Model):   0.2403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0863
 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):  1.15E-006 Pa (8.61E-009 mm Hg)
  Log Koa (Koawin est  ): 12.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0056 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.06
      Log Koc:  1.492 

 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: -4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+015  hours   (1.006E+014 days)
    Half-Life from Model Lake : 2.635E+016  hours   (1.098E+015 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       1.2e-009        6.26         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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