ChemSpider 2D Image | Ethyl N-[3-(2-chlorobenzyl)-5-(2-methyl-2-propanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]glycinate | C19H23ClN6O2

Ethyl N-[3-(2-chlorobenzyl)-5-(2-methyl-2-propanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]glycinate

  • Molecular FormulaC19H23ClN6O2
  • Average mass402.878 Da
  • Monoisotopic mass402.157104 Da
  • ChemSpider ID560522

More details:

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

Ethyl N-[3-(2-chlorobenzyl)-5-(2-methyl-2-propanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]glycinate [ACD/IUPAC Name]
Ethyl-N-[3-(2-chlorbenzyl)-5-(2-methyl-2-propanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[3-[(2-chlorophenyl)methyl]-5-(1,1-dimethylethyl)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]-, ethyl ester [ACD/Index Name]
N-[3-(2-Chlorobenzyl)-5-(2-méthyl-2-propanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]glycinate d'éthyle [French] [ACD/IUPAC Name]
[5-tert-Butyl-3-(2-chloro-benzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ylamino]-acetic acid ethyl ester

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

ASN 07200011 [DBID]
MLS000076437 [DBID]
SMR000007886 [DBID]
ZINC01331197 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 108.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 776.60
ACD/KOC (pH 5.5): 4020.97
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 815.24
ACD/KOC (pH 7.4): 4221.06
Polar Surface Area: 95 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 302.1±7.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  1.09
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  463.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.204E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1298
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8954  (months      )
   Biowin4 (Primary Survey Model) :   3.0683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1490
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6617
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 16.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  4.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1944 E-12 cm3/molecule-sec
      Half-Life =     0.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.96E+005
      Log Koc:  5.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.393 (BCF = 247.4)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.181E+010  hours   (3.825E+009 days)
    Half-Life from Model Lake : 1.002E+012  hours   (4.173E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       6.12e-006       14.9         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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