ChemSpider 2D Image | Agaritine | C12H17N3O4

Agaritine

  • Molecular FormulaC12H17N3O4
  • Average mass267.281 Da
  • Monoisotopic mass267.121918 Da
  • ChemSpider ID388610
  • defined stereocentres - 1 of 1 defined stereocentres


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Featured data source



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

(2S)-2-Amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentansäure [German] [ACD/IUPAC Name]
(2S)-2-amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazinyl}-5-oxopentanoic acid (non-preferred name)
Acide (2S)-2-amino-5-{2-[4-(hydroxyméthyl)phényl]hydrazino}-5-oxopentanoïque [French] [ACD/IUPAC Name]
Agaritine [Wiki]
b-N-[g-L(+)-Glutamyl]-4-hydroxymethylphenylhydrazine
L-Glutamic Acid 5-[2-[4-(Hydroxymethyl)phenyl]hydrazide]
L-Glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide) (9CI)
(2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acid
(2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxo-pentanoic acid
More...

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

BRN 0757731 [DBID]
C01550 [DBID]
CCRIS 5459 [DBID]
CHEBI:15336 [DBID]
HSDB 4202 [DBID]
NCI-C08899 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 487.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 248.5±28.7 °C
Index of Refraction: 1.638
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 193.3±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) =  -2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-014  (Modified Grain method)
    MP  (exp database):  207 dec deg C
    Subcooled liquid VP: 7.36E-012 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):  1107
       log Kow used: -2.51 (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
       Hydrazines-acid
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.754E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.51  (KowWin est)
  Log Kaw used:  -20.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0055
   Biowin2 (Non-Linear Model)     :   0.8893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1575  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0204  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0551
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8300
 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):  9.81E-010 Pa (7.36E-012 mm Hg)
  Log Koa (Koawin est  ): 18.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E+003 
       Octanol/air (Koa) model:  6.62E+005 
   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 = 104.3856 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 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: -2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.419E+019  hours   (1.424E+018 days)
    Half-Life from Model Lake : 3.729E+020  hours   (1.554E+019 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       9.58e-012       2.46         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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