ChemSpider 2D Image | N-{3-[7-(2-Furyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl}acetamide | C17H15N5O2

N-{3-[7-(2-Furyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl}acetamide

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID4737407

More details:






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

Acetamide, N-[3-[7-(2-furanyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]- [ACD/Index Name]
N-{3-[7-(2-Furyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{3-[7-(2-Furyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl}acetamide [ACD/IUPAC Name]
N-{3-[7-(2-Furyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phényl}acétamide [French] [ACD/IUPAC Name]
442865-71-6 [RN]
N-[3-(7-(2-furyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl)phenyl]acetamide
N-[3-[7-(furan-2-yl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]acetamide
N-{3-[7-(furan-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl}acetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 88.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.92
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 71.36
Polar Surface Area: 82 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 224.7±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  149.2
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -16.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8047
   Biowin2 (Non-Linear Model)     :   0.7571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4804
 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-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 18.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  9.12E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.5892 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  7.683E+004
      Log Koc:  4.886 

 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 = 0.914 (BCF = 8.199)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+015  hours   (5.281E+013 days)
    Half-Life from Model Lake : 1.383E+016  hours   (5.762E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       9.36e-008       0.676        1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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