ChemSpider 2D Image | N-[4-(Difluoromethoxy)phenyl]-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine | C13H12F2N6O

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

  • Molecular FormulaC13H12F2N6O
  • Average mass306.271 Da
  • Monoisotopic mass306.104065 Da
  • ChemSpider ID5901156

More details:

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

3H-1,2,3-Triazolo[4,5-d]pyrimidin-7-amine, N-[4-(difluoromethoxy)phenyl]-3-ethyl- [ACD/Index Name]
N-[4-(Difluormethoxy)phenyl]-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-[4-(Difluoromethoxy)phenyl]-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [ACD/IUPAC Name]
N-[4-(Difluorométhoxy)phényl]-3-éthyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine [French] [ACD/IUPAC Name]
N-[4-(difluoromethoxy)phenyl]-N-(3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)amine

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

ZINC05250595 [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: 490.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.2±28.7 °C
Index of Refraction: 1.664
Molar Refractivity: 75.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.80
ACD/KOC (pH 5.5): 345.23
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.14
ACD/KOC (pH 7.4): 349.91
Polar Surface Area: 78 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 202.2±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-008  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  117.4
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.980E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4999
   Biowin2 (Non-Linear Model)     :   0.2691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0865
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0397
 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):  0.000407 Pa (3.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1391 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8151
      Log Koc:  3.911 

 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 = 1.088 (BCF = 12.24)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.948E+009  hours   (4.145E+008 days)
    Half-Life from Model Lake : 1.085E+011  hours   (4.522E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       1.2e-006        1.26         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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