ChemSpider 2D Image | 3-(2-Chlorobenzyl)-N-[2-(4-morpholinyl)ethyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine | C17H20ClN7O

3-(2-Chlorobenzyl)-N-[2-(4-morpholinyl)ethyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

  • Molecular FormulaC17H20ClN7O
  • Average mass373.840 Da
  • Monoisotopic mass373.141785 Da
  • ChemSpider ID567783

More details:






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

3-(2-Chlorbenzyl)-N-[2-(4-morpholinyl)ethyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amin [German] [ACD/IUPAC Name]
3-(2-Chlorobenzyl)-N-[2-(4-morpholinyl)ethyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [ACD/IUPAC Name]
3-(2-Chlorobenzyl)-N-[2-(4-morpholinyl)éthyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [French] [ACD/IUPAC Name]
3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine, 3-[(2-chlorophenyl)methyl]-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
[3-(2-Chloro-benzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-(2-morpholin-4-yl-ethyl)-amine
cid_653228

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

ASN 07369589 [DBID]
MLS000034167 [DBID]
SMR000007989 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 624.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.4±31.5 °C
Index of Refraction: 1.719
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 27.80
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 21.88
ACD/KOC (pH 7.4): 304.84
Polar Surface Area: 81 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 253.1±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  2958
       log Kow used: 1.39 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -16.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3992
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7680  (months      )
   Biowin4 (Primary Survey Model) :   2.7369  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4718
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0887
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 18.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  4.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.6698 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.11E+004
      Log Koc:  4.708 

 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 = 0.368 (BCF = 2.331)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.189E+015  hours   (1.329E+014 days)
    Half-Life from Model Lake : 3.479E+016  hours   (1.449E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       3.27e-010       1.38         1000       
   Water     36.9            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

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