ChemSpider 2D Image | N~7~-{[1-(2,3-Difluorobenzyl)-2-pyrrolidinyl]methyl}-2-(2-furyl)-N~7~-methyl[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine | C22H23F2N7O

N7-{[1-(2,3-Difluorobenzyl)-2-pyrrolidinyl]methyl}-2-(2-furyl)-N7-methyl[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

  • Molecular FormulaC22H23F2N7O
  • Average mass439.461 Da
  • Monoisotopic mass439.193207 Da
  • ChemSpider ID9468554

More details:

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

[1,2,4]Triazolo[1,5-c]pyrimidine-5,7-diamine, N7-[[1-[(2,3-difluorophenyl)methyl]-2-pyrrolidinyl]methyl]-2-(2-furanyl)-N7-methyl- [ACD/Index Name]
N7-{[1-(2,3-Difluorbenzyl)-2-pyrrolidinyl]methyl}-2-(2-furyl)-N7-methyl[1,2,4]triazolo[1,5-c]pyrimidin-5,7-diamin [German] [ACD/IUPAC Name]
N7-{[1-(2,3-Difluorobenzyl)-2-pyrrolidinyl]methyl}-2-(2-furyl)-N7-methyl[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine [ACD/IUPAC Name]
N7-{[1-(2,3-Difluorobenzyl)-2-pyrrolidinyl]méthyl}-2-(2-furyl)-N7-méthyl[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.43
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 4.90
ACD/KOC (pH 7.4): 73.77
Polar Surface Area: 89 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 298.6±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-012  (Modified Grain method)
    Subcooled liquid VP: 5.31E-010 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):  10.73
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -13.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7259
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7696  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5562  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6410
 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):  7.08E-008 Pa (5.31E-010 mm Hg)
  Log Koa (Koawin est  ): 17.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.4 
       Octanol/air (Koa) model:  1.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.7285 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.439 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.88E+007
      Log Koc:  7.274 

 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 = 2.201 (BCF = 158.7)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.753E+012  hours   (1.564E+011 days)
    Half-Life from Model Lake : 4.095E+013  hours   (1.706E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       1.54e-006       0.848        1000       
   Water     4.32            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.996           3.89e+004    0          
     Persistence Time: 7.91e+003 hr

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