ChemSpider 2D Image | N'-(2-Nitrobenzoyl)-2-furohydrazide | C12H9N3O5

N'-(2-Nitrobenzoyl)-2-furohydrazide

  • Molecular FormulaC12H9N3O5
  • Average mass275.217 Da
  • Monoisotopic mass275.054230 Da
  • ChemSpider ID2380705

More details:

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

2-Furancarboxylic acid, 2-(2-nitrobenzoyl)hydrazide [ACD/Index Name]
N'-(2-Nitrobenzoyl)-2-furohydrazid [German] [ACD/IUPAC Name]
N'-(2-Nitrobenzoyl)-2-furohydrazide [ACD/IUPAC Name]
N'-(2-Nitrobenzoyl)-2-furohydrazide [French] [ACD/IUPAC Name]
2-Nitro-benzoic acid N'-(furan-2-carbonyl)-hydrazide
342388-84-5 [RN]
C12H9N3O5
N'-(2-nitrobenzoyl)furan-2-carbohydrazide
N'-[(2-nitrophenyl)carbonyl]furan-2-carbohydrazide
N`-(FURAN-2-CARBONYL)-2-NITROBENZOHYDRAZIDE

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

BAS 01188854 [DBID]
ZINC00260045 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 569.4±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.2±29.0 °C
    Index of Refraction: 1.616
    Molar Refractivity: 67.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 2.39
    ACD/KOC (pH 5.5): 65.03
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 2.37
    ACD/KOC (pH 7.4): 64.35
    Polar Surface Area: 117 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 192.6±3.0 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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-011  (Modified Grain method)
    Subcooled liquid VP: 7.65E-009 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):  3032
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.975E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -11.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3115
   Biowin2 (Non-Linear Model)     :   0.0320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6097
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0460
 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):  1.02E-006 Pa (7.65E-009 mm Hg)
  Log Koa (Koawin est  ): 12.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94 
       Octanol/air (Koa) model:  0.427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0747 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  492.1
      Log Koc:  2.692 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.625E+010  hours   (1.094E+009 days)
    Half-Life from Model Lake : 2.864E+011  hours   (1.193E+010 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       8.69e-005       5.34         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 996 hr

    Click to predict properties on the Chemicalize site


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