ChemSpider 2D Image | (2E)-N-(Hydroxymethyl)-2-[(5-nitro-2-furyl)methylene]hydrazinecarboxamide | C7H8N4O5

(2E)-N-(Hydroxymethyl)-2-[(5-nitro-2-furyl)methylene]hydrazinecarboxamide

  • Molecular FormulaC7H8N4O5
  • Average mass228.162 Da
  • Monoisotopic mass228.049469 Da
  • ChemSpider ID8189561
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-(Hydroxymethyl)-2-[(5-nitro-2-furyl)methylen]hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-N-(Hydroxymethyl)-2-[(5-nitro-2-furyl)methylene]hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-N-(Hydroxyméthyl)-2-[(5-nitro-2-furyl)méthylène]hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, N-(hydroxymethyl)-2-[(5-nitro-2-furanyl)methylene]-, (2E)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 50.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.07
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.05
Polar Surface Area: 133 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 75.5±7.0 dyne/cm
Molar Volume: 137.4±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-009  (Modified Grain method)
    Subcooled liquid VP: 7.51E-008 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):  2845
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -13.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4926
   Biowin2 (Non-Linear Model)     :   0.1649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0630
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6230
 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):  1E-005 Pa (7.51E-008 mm Hg)
  Log Koa (Koawin est  ): 12.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  2.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4916 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.42
      Log Koc:  1.483 

 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: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+012  hours   (7.414E+010 days)
    Half-Life from Model Lake : 1.941E+013  hours   (8.088E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       1.04e-007       8.7          1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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