ChemSpider 2D Image | [5-Amino-3-(2-furyl)-1H-1,2,4-triazol-1-yl](2-furyl)methanone | C11H8N4O3

[5-Amino-3-(2-furyl)-1H-1,2,4-triazol-1-yl](2-furyl)methanone

  • Molecular FormulaC11H8N4O3
  • Average mass244.206 Da
  • Monoisotopic mass244.059647 Da
  • ChemSpider ID723658

More details:

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

[5-Amino-3-(2-furyl)-1H-1,2,4-triazol-1-yl](2-furyl)methanon [German] [ACD/IUPAC Name]
[5-Amino-3-(2-furyl)-1H-1,2,4-triazol-1-yl](2-furyl)methanone [ACD/IUPAC Name]
[5-Amino-3-(2-furyl)-1H-1,2,4-triazol-1-yl](2-furyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [5-amino-3-(2-furanyl)-1H-1,2,4-triazol-1-yl]-2-furanyl- [ACD/Index Name]
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-furan-2-yl-methanone
1-(2-furoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-amine
1-(2-furoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine

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

AE-848/42278507 [DBID]
BAS 06344236 [DBID]
ZINC00350108 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 491.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 251.1±28.2 °C
Index of Refraction: 1.742
Molar Refractivity: 61.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 55.44
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 55.44
Polar Surface Area: 100 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 70.9±7.0 dyne/cm
Molar Volume: 151.5±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-007  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  606.3
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1218e+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 :   3.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.646E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -9.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3975
   Biowin2 (Non-Linear Model)     :   0.0858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1228
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0143
 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):  0.000749 Pa (5.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.004 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.126 
       Mackay model           :  0.243 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.3777 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2000
      Log Koc:  3.301 

 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 = 0.764 (BCF = 5.801)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.486E+008  hours   (1.036E+007 days)
    Half-Life from Model Lake : 2.712E+009  hours   (1.13E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       4.34e-005       2.39         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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