ChemSpider 2D Image | 4-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-1,2,5-oxadiazol-3-amine | C11H13N5O3

4-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC11H13N5O3
  • Average mass263.253 Da
  • Monoisotopic mass263.101837 Da
  • ChemSpider ID7863759

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-(3,4-Dimethoxybenzyliden)hydrazino]-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-[(2E)-2-(3,4-Diméthoxybenzylidène)hydrazino]-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-dimethoxy-, 2-(4-amino-1,2,5-oxadiazol-3-yl)hydrazone [ACD/Index Name]
299969-90-7 [RN]
3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine
4-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,5-oxadiazol-3-amine
4-[n-(3,4-dimethoxy-benzylidene)-hydrazino]-furazan-3-ylamine
4-[N'-(3,4-Dimethoxy-benzylidene)-hydrazino]-furazan-3-ylamine
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00067985 [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: 441.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 220.9±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 66.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.20
    ACD/KOC (pH 5.5): 408.45
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.21
    ACD/KOC (pH 7.4): 408.53
    Polar Surface Area: 108 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 186.1±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-007  (Modified Grain method)
    Subcooled liquid VP: 7.71E-006 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):  2986
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22950 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.109E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -12.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6523
   Biowin2 (Non-Linear Model)     :   0.8653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1774
   Biowin6 (MITI Non-Linear Model):   0.0477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5020
 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):  0.00103 Pa (7.71E-006 mm Hg)
  Log Koa (Koawin est  ): 13.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00292 
       Octanol/air (Koa) model:  3.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0954 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7298 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.6
      Log Koc:  2.509 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.337E+010  hours   (2.224E+009 days)
    Half-Life from Model Lake : 5.822E+011  hours   (2.426E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.62e-007       4.96         1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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