ChemSpider 2D Image | Ethyl 3-{[N-(2-chloro-7H-purin-6-yl)glycyl]amino}benzoate | C16H15ClN6O3

Ethyl 3-{[N-(2-chloro-7H-purin-6-yl)glycyl]amino}benzoate

  • Molecular FormulaC16H15ClN6O3
  • Average mass374.782 Da
  • Monoisotopic mass374.089417 Da
  • ChemSpider ID17486913

More details:

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

3-{[N-(2-Chloro-7H-purin-6-yl)glycyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[(2-chloro-7H-purin-6-yl)amino]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-{[N-(2-chloro-7H-purin-6-yl)glycyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-3-{[N-(2-chlor-7H-purin-6-yl)glycyl]amino}benzoat [German] [ACD/IUPAC Name]
3-[2-(2-Chloro-7H-purin-6-ylamino)-acetylamino]-benzoic acid ethyl ester
929839-91-8 [RN]
AGN-PC-00Z1LX
AKOS005559027
ethyl 3-[[2-[(2-chloro-7H-purin-6-yl)amino]acetyl]amino]benzoate
MCULE-5962082635
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 723.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.6±3.0 kJ/mol
    Flash Point: 391.1±32.9 °C
    Index of Refraction: 1.728
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.82
    ACD/KOC (pH 5.5): 619.37
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.58
    ACD/KOC (pH 7.4): 616.68
    Polar Surface Area: 122 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 79.8±3.0 dyne/cm
    Molar Volume: 244.8±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-015  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  114.1
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -19.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5373
   Biowin2 (Non-Linear Model)     :   0.6306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1154  (months      )
   Biowin4 (Primary Survey Model) :   3.4677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7448
 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):  4.92E-010 Pa (3.69E-012 mm Hg)
  Log Koa (Koawin est  ): 21.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E+003 
       Octanol/air (Koa) model:  2.61E+008 
   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 = 108.6596 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.181 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    :  224.9
      Log Koc:  2.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.963  days   
  Kb Half-Life at pH 7:       2.107  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.728 (BCF = 5.347)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.954E+017  hours   (2.897E+016 days)
    Half-Life from Model Lake : 7.586E+018  hours   (3.161E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       6.19e-009       2.36         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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