ChemSpider 2D Image | 2-({[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]amino}oxy)-N-(2,6-dimethylphenyl)acetamide | C13H16N6O3

2-({[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]amino}oxy)-N-(2,6-dimethylphenyl)acetamide

  • Molecular FormulaC13H16N6O3
  • Average mass304.305 Da
  • Monoisotopic mass304.128387 Da
  • ChemSpider ID2147058

More details:

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

2-({[(Z)-Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]amino}oxy)-N-(2,6-dimethylphenyl)acetamide
2-({[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylen]amino}oxy)-N-(2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-({[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]amino}oxy)-N-(2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-({[Amino(4-amino-1,2,5-oxadiazol-3-yl)méthylène]amino}oxy)-N-(2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
acetamide, 2-[[[(1Z)-amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]amino]oxy]-N-(2,6-dimethylphenyl)-
Acetamide, 2-[[[amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]amino]oxy]-N-(2,6-dimethylphenyl)- [ACD/Index Name]
2-({[(Z)-amino(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino}oxy)-N-(2,6-dimethylphenyl)acetamide
2-[(1Z)-2-amino-2-(4-amino(1,2,5-oxadiazol-3-yl))-1-azavinyloxy]-N-(2,6-dimethylphenyl)acetamide
2-[(4-Amino-furazan-3-carboximidoyl)-aminooxy]-N-(2,6-dimethyl-phenyl)-acetamide

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

A1713/0073048 [DBID]
BIM-0006793.P001 [DBID]
CBMicro_006767 [DBID]
ZINC04482050 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 76.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.53
ACD/KOC (pH 5.5): 187.70
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.53
ACD/KOC (pH 7.4): 187.75
Polar Surface Area: 142 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 205.8±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  777
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36924 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 :   1.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.045E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -17.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.6516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1878  (months      )
   Biowin4 (Primary Survey Model) :   3.3687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0673
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0135
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 17.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  3.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0567 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3324
      Log Koc:  3.522 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.727E+015  hours   (4.053E+014 days)
    Half-Life from Model Lake : 1.061E+017  hours   (4.421E+015 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       1.35e-010       5.83         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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