ChemSpider 2D Image | 2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl N-benzoylmethioninate | C19H20ClN3O4S

2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl N-benzoylmethioninate

  • Molecular FormulaC19H20ClN3O4S
  • Average mass421.898 Da
  • Monoisotopic mass421.086304 Da
  • ChemSpider ID2150508

More details:

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

2-[(5-Chlor-2-pyridinyl)amino]-2-oxoethyl-N-benzoylmethioninat [German] [ACD/IUPAC Name]
2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl N-benzoylmethioninate [ACD/IUPAC Name]
2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl N-benzoylmethioninate
Methionine, N-benzoyl-, 2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl ester [ACD/Index Name]
N-Benzoylméthioninate de 2-[(5-chloro-2-pyridinyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
[(5-CHLOROPYRIDIN-2-YL)CARBAMOYL]METHYL 4-(METHYLSULFANYL)-2-(PHENYLFORMAMIDO)BUTANOATE
[N-(5-chloro-2-pyridyl)carbamoyl]methyl 4-methylthio-2-(phenylcarbonylamino)butanoate
2-((5-chloropyridin-2-yl)amino)-2-oxoethyl 2-benzamido-4-(methylthio)butanoate
2-[(5-chloropyridin-2-yl)amino]-2-oxoethyl N-(phenylcarbonyl)methioninate
2-Benzoylamino-4-methylsulfanyl-butyric acid (5-chloro-pyridin-2-ylcarbamoyl)-methyl ester

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

A1655/0070617 [DBID]
BAS 01277201 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 727.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.2±3.0 kJ/mol
    Flash Point: 393.8±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.45
    ACD/KOC (pH 5.5): 1546.56
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.26
    ACD/KOC (pH 7.4): 1545.14
    Polar Surface Area: 123 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 312.8±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-014  (Modified Grain method)
    Subcooled liquid VP: 1.04E-011 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):  15.64
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2479.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.531E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -15.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9323
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8999  (months      )
   Biowin4 (Primary Survey Model) :   3.6997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1904
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6017
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 18.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  5.02E+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 =  25.2537 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3760
      Log Koc:  3.575 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.293E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.116  years  
  Kb Half-Life at pH 7:      51.155  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.243 (BCF = 17.51)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.037E+014  hours   (1.265E+013 days)
    Half-Life from Model Lake : 3.313E+015  hours   (1.38E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       3.78e-006       10.2         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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