ChemSpider 2D Image | 4-Methyl-5-(5-nitro-2-furyl)-4H-1,2,4-triazol-3-amine | C7H7N5O3

4-Methyl-5-(5-nitro-2-furyl)-4H-1,2,4-triazol-3-amine

  • Molecular FormulaC7H7N5O3
  • Average mass209.162 Da
  • Monoisotopic mass209.054886 Da
  • ChemSpider ID74391

More details:

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

4H-1,2,4-Triazol-3-amine, 4-methyl-5-(5-nitro-2-furanyl)- [ACD/Index Name]
4-Methyl-5-(5-nitro-2-furyl)-4H-1,2,4-triazol-3-amin [German] [ACD/IUPAC Name]
4-Methyl-5-(5-nitro-2-furyl)-4H-1,2,4-triazol-3-amine [ACD/IUPAC Name]
4-Méthyl-5-(5-nitro-2-furyl)-4H-1,2,4-triazol-3-amine [French] [ACD/IUPAC Name]
10187-86-7 [RN]
102409-92-7 [RN]
3-Amino-4-methyl-5-(5-nitro-2-furyl)-s-triazole
4H-1,2,4-Triazol-3-amine, 4-methyl-5-(5-nitro-2-furyl)-
4-methyl-5-(5-nitrofuran-2-yl)-4h-1,2,4-triazol-3-amine
MFCD01678725
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 468.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.4±31.5 °C
Index of Refraction: 1.775
Molar Refractivity: 48.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.75
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 37.00
Polar Surface Area: 116 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 84.9±7.0 dyne/cm
Molar Volume: 116.3±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 3.16E-005 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):  2111
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.796e+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 :   3.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.956E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -9.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1092
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2386
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0738
 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):  0.00421 Pa (3.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000712 
       Octanol/air (Koa) model:  0.0185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0251 
       Mackay model           :  0.0539 
       Octanol/air (Koa) model:  0.597 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0294 E-12 cm3/molecule-sec
      Half-Life =     1.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  967.9
      Log Koc:  2.986 

 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 = 0.093 (BCF = 1.238)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.433E+008  hours   (1.014E+007 days)
    Half-Life from Model Lake : 2.654E+009  hours   (1.106E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.62e-005       28.4         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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