ChemSpider 2D Image | N'-(3,3-Dimethoxypropanoyl)-2-(1H-1,2,4-triazol-1-yl)ethanehydrazonamide | C9H16N6O3

N'-(3,3-Dimethoxypropanoyl)-2-(1H-1,2,4-triazol-1-yl)ethanehydrazonamide

  • Molecular FormulaC9H16N6O3
  • Average mass256.262 Da
  • Monoisotopic mass256.128387 Da
  • ChemSpider ID3034991

More details:

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

N'-(3,3-Dimethoxypropanoyl)-2-(1H-1,2,4-triazol-1-yl)ethanehydrazonamide [ACD/IUPAC Name]
N'-(3,3-Diméthoxypropanoyl)-2-(1H-1,2,4-triazol-1-yl)éthanehydrazonamide [French] [ACD/IUPAC Name]
N'-(3,3-Dimethoxypropanoyl)-2-(1H-1,2,4-triazol-1-yl)ethanhydrazonamid [German] [ACD/IUPAC Name]
Propanoic acid, 3,3-dimethoxy-, 2-[1-amino-2-(1H-1,2,4-triazol-1-yl)ethylidene]hydrazide [ACD/Index Name]
3,3-dimethoxy-N'-[2-(1H-1,2,4-triazol-1-yl)ethanimidoyl]propanehydrazide
3,3-dimethoxy-N'-[2-(1H-1,2,4-triazol-1-yl)ethanimidoyl]propanohydrazide
338395-51-0 [RN]
MFCD00172024 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.598
    Molar Refractivity: 62.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -1.49
    ACD/LogD (pH 5.5): -1.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.74
    ACD/LogD (pH 7.4): -1.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.86
    Polar Surface Area: 117 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 184.0±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) =  -2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  2.612e+005
       log Kow used: -2.80 (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 :   1.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.938E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.80  (KowWin est)
  Log Kaw used:  -16.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0692
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0181
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1423
 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):  0.000241 Pa (1.81E-006 mm Hg)
  Log Koa (Koawin est  ): 13.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  5.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.31 
       Mackay model           :  0.499 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9612 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.48
      Log Koc:  1.760 

 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: -2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.68E+014  hours   (2.367E+013 days)
    Half-Life from Model Lake : 6.197E+015  hours   (2.582E+014 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       3.69e-011       4.43         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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