ChemSpider 2D Image | (1E,2E)-3-(5-Nitro-2-furyl)-N-(4H-1,2,4-triazol-4-yl)-2-propen-1-imine | C9H7N5O3

(1E,2E)-3-(5-Nitro-2-furyl)-N-(4H-1,2,4-triazol-4-yl)-2-propen-1-imine

  • Molecular FormulaC9H7N5O3
  • Average mass233.184 Da
  • Monoisotopic mass233.054886 Da
  • ChemSpider ID7852628

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E)-3-(5-Nitro-2-furyl)-N-(4H-1,2,4-triazol-4-yl)-2-propen-1-imin [German] [ACD/IUPAC Name]
(1E,2E)-3-(5-Nitro-2-furyl)-N-(4H-1,2,4-triazol-4-yl)-2-propen-1-imine [ACD/IUPAC Name]
(1E,2E)-3-(5-Nitro-2-furyl)-N-(4H-1,2,4-triazol-4-yl)-2-propén-1-imine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E,2E)-3-(5-nitro-2-furanyl)-2-propen-1-ylidene]- [ACD/Index Name]
(1E,2E)-3-(5-nitrofuran-2-yl)-N-(4H-1,2,4-triazol-4-yl)prop-2-en-1-imine
1-(5-Nitro-2-furylacrylidenamino)-1,3,4-triazole
10048-74-5 [RN]
4H-1,2,4-triazol-4-amine, N-[(1E,2E)-3-(5-nitro-2-furanyl)-2-propenylidene]-
Furacrylan
N-[(1E,2E)-3-(5-nitro-2-furyl)prop-2-en-1-ylidene]-4H-1,2,4-triazol-4-amine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 443.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.9±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 59.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.58
ACD/KOC (pH 5.5): 86.59
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.59
ACD/KOC (pH 7.4): 86.82
Polar Surface Area: 102 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 157.3±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-006  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  5411
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3315
   Biowin2 (Non-Linear Model)     :   0.0567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1746
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0726
 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):  0.00867 Pa (6.5E-005 mm Hg)
  Log Koa (Koawin est  ): 8.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000346 
       Octanol/air (Koa) model:  4.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.0039 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1988 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.7988 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.031 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.813 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.402E+004
      Log Koc:  4.381 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+006  hours   (1.21E+005 days)
    Half-Life from Model Lake : 3.167E+007  hours   (1.319E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00418         2.02         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 978 hr

Click to predict properties on the Chemicalize site


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