ChemSpider 2D Image | 4-Amino-3-furazanecarboxamidoxime | C3H5N5O2

4-Amino-3-furazanecarboxamidoxime

  • Molecular FormulaC3H5N5O2
  • Average mass143.104 Da
  • Monoisotopic mass143.044327 Da
  • ChemSpider ID10554871

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

1,2,5-Oxadiazole-3-carboximidamide, 4-amino-N-hydroxy- [ACD/Index Name]
1211025-52-3 [RN]
13490-32-9 [RN]
4-Amino-3-furazanecarboxamidoxime
4-Amino-N-hydroxy-1,2,5-oxadiazol-3-carboximidamid [German] [ACD/IUPAC Name]
4-Amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide [ACD/IUPAC Name]
4-Amino-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide [French] [ACD/IUPAC Name]
(Z)-4-Amino-N`-hydroxy-1,2,5-oxadiazole-3-carboximidamide
(z)-4-amino-n-hydroxy-1,2,5-oxadiazole-3-carboximidamide
(Z)-4-amino-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00186407 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 453.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 228.0±31.5 °C
Index of Refraction: 1.876
Molar Refractivity: 29.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 1.09
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.13
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.13
Polar Surface Area: 124 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 127.4±7.0 dyne/cm
Molar Volume: 63.6±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) =  -1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-006  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  1e+006
       log Kow used: -1.42 (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:
       Aliphatic Amines
       Aromatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.668E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.42  (KowWin est)
  Log Kaw used:  -13.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4457
   Biowin2 (Non-Linear Model)     :   0.2828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7480  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1287
   Biowin6 (MITI Non-Linear Model):   0.0556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5583
 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):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 12.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0000 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.26
      Log Koc:  1.285 

 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: -1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.536E+012  hours   (6.4E+010 days)
    Half-Life from Model Lake : 1.676E+013  hours   (6.982E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.63e-009       10.3         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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