ChemSpider 2D Image | Diethyl N-[(5-hydroxy-3-pyridinyl)carbonyl]glutamate | C15H20N2O6

Diethyl N-[(5-hydroxy-3-pyridinyl)carbonyl]glutamate

  • Molecular FormulaC15H20N2O6
  • Average mass324.329 Da
  • Monoisotopic mass324.132141 Da
  • ChemSpider ID566304

More details:

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

Diethyl N-[(5-hydroxy-3-pyridinyl)carbonyl]glutamate [ACD/IUPAC Name]
Diethyl N-[(5-hydroxypyridin-3-yl)carbonyl]glutamate
Diethyl-N-[(5-hydroxy-3-pyridinyl)carbonyl]glutamat [German] [ACD/IUPAC Name]
Glutamic acid, N-[(5-hydroxy-3-pyridinyl)carbonyl]-, diethyl ester [ACD/Index Name]
N-[(5-Hydroxy-3-pyridinyl)carbonyl]glutamate de diéthyle [French] [ACD/IUPAC Name]
2-[(5-Hydroxy-pyridine-3-carbonyl)-amino]-pentanedioic acid diethyl ester
DIETHYL 2-[(5-HYDROXYPYRIDINE-3-CARBONYL)AMINO]PENTANEDIOATE

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

BAS 01947685 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 302.9±30.1 °C
Index of Refraction: 1.529
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.06
ACD/KOC (pH 5.5): 140.49
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.37
ACD/KOC (pH 7.4): 126.73
Polar Surface Area: 115 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 260.8±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-008 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):  3255
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7938 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.480E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -17.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1129
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5508  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7645
   Biowin6 (MITI Non-Linear Model):   0.7284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8264
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 17.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  8.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4310 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328
      Log Koc:  2.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.441E-002  L/mol-sec
  Kb Half-Life at pH 8:     124.550  days   
  Kb Half-Life at pH 7:       3.410  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.525E+015  hours   (1.886E+014 days)
    Half-Life from Model Lake : 4.937E+016  hours   (2.057E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.38e-010       15.6         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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