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Search term: MF = 'C_{11}H_{10}N_{6}'
ChemSpider 2D Image | 3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine | C11H10N6

3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine

  • Molecular FormulaC11H10N6
  • Average mass226.237 Da
  • Monoisotopic mass226.096695 Da
  • ChemSpider ID1243270

More details:

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

3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amin [German] [ACD/IUPAC Name]
3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [ACD/IUPAC Name]
3-Benzyl-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-(phenylmethyl)- [ACD/Index Name]
13925-58-1 [RN]
3H-[1,2,3]Triazolo[4,5-d]pyrimidin-7-amine, 3-(phenylmethyl)-

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

A3732/0158189 [DBID]
ZINC01430418 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 505.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.2±27.3 °C
Index of Refraction: 1.788
Molar Refractivity: 63.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 91.17
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.94
ACD/KOC (pH 7.4): 92.83
Polar Surface Area: 83 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 69.6±7.0 dyne/cm
Molar Volume: 150.6±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-007  (Modified Grain method)
    Subcooled liquid VP: 5.26E-006 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):  5602
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6956e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.927E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -11.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5342
   Biowin2 (Non-Linear Model)     :   0.4227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1250
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1965
 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):  0.000701 Pa (5.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00428 
       Octanol/air (Koa) model:  0.942 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9868 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.244E+004
      Log Koc:  4.095 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.82E+010  hours   (7.581E+008 days)
    Half-Life from Model Lake : 1.985E+011  hours   (8.27E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       7.63e-007       4.21         1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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