ChemSpider 2D Image | 4-Amino-N'-[(4-methoxy-3-nitrobenzyl)oxy]-1,2,5-oxadiazole-3-carboximidamide | C11H12N6O5

4-Amino-N'-[(4-methoxy-3-nitrobenzyl)oxy]-1,2,5-oxadiazole-3-carboximidamide

  • Molecular FormulaC11H12N6O5
  • Average mass308.250 Da
  • Monoisotopic mass308.086914 Da
  • ChemSpider ID1422166

More details:

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

1,2,5-Oxadiazole-3-carboximidamide, 4-amino-N'-[(4-methoxy-3-nitrophenyl)methoxy]- [ACD/Index Name]
4-Amino-N'-[(4-methoxy-3-nitrobenzyl)oxy]-1,2,5-oxadiazol-3-carboximidamid [German] [ACD/IUPAC Name]
4-Amino-N'-[(4-methoxy-3-nitrobenzyl)oxy]-1,2,5-oxadiazole-3-carboximidamide [ACD/IUPAC Name]
4-Amino-N'-[(4-méthoxy-3-nitrobenzyl)oxy]-1,2,5-oxadiazole-3-carboximidamide [French] [ACD/IUPAC Name]
330838-86-3 [RN]
4-{(1Z)-1-amino-2-[(4-methoxy-3-nitrophenyl)methoxy]-2-azavinyl}-1,2,5-oxadiazole-3-ylamine
4-amino-N'-({3-nitro-4-methoxybenzyl}oxy)-1,2,5-oxadiazole-3-carboximidamide
4-Amino-N-(4-methoxy-3-nitro-benzyloxy)-furazan-3-carboxamidine
4-amino-N'-[(4-methoxy-3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
4-imino-N'-((4-methoxy-3-nitrobenzyl)oxy)-4,5-dihydro-1,2,5-oxadiazole-3-carboximidamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1675/0071435 [DBID]
AG-205/36981159 [DBID]
BIM-0000453.P001 [DBID]
CBMicro_000522 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 571.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.7±32.9 °C
    Index of Refraction: 1.694
    Molar Refractivity: 70.8±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.21
    ACD/KOC (pH 5.5): 170.54
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.21
    ACD/KOC (pH 7.4): 170.54
    Polar Surface Area: 168 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 72.8±7.0 dyne/cm
    Molar Volume: 184.4±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-009  (Modified Grain method)
    Subcooled liquid VP: 2.34E-007 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):  415.5
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46158 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 :   2.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.700E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -15.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1939
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1553  (months      )
   Biowin4 (Primary Survey Model) :   3.2634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3856
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1490
 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):  3.12E-005 Pa (2.34E-007 mm Hg)
  Log Koa (Koawin est  ): 17.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0962 
       Octanol/air (Koa) model:  3.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2720 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1197
      Log Koc:  3.078 

 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 = 0.231 (BCF = 1.701)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.738E+014  hours   (1.558E+013 days)
    Half-Life from Model Lake : 4.078E+015  hours   (1.699E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.64e-010       8.77         1000       
   Water     40.2            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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