ChemSpider 2D Image | (3E)-3-{[(Isobutylamino)(oxo)acetyl]hydrazono}-N-(2-methoxyethyl)butanamide | C13H24N4O4

(3E)-3-{[(Isobutylamino)(oxo)acetyl]hydrazono}-N-(2-methoxyethyl)butanamide

  • Molecular FormulaC13H24N4O4
  • Average mass300.354 Da
  • Monoisotopic mass300.179749 Da
  • ChemSpider ID7915015

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-{[(Isobutylamino)(oxo)acetyl]hydrazono}-N-(2-methoxyethyl)butanamid [German] [ACD/IUPAC Name]
(3E)-3-{[(Isobutylamino)(oxo)acetyl]hydrazono}-N-(2-methoxyethyl)butanamide [ACD/IUPAC Name]
(3E)-3-{[2-(Isobutylamino)-2-oxoacétyl]hydrazono}-N-(2-méthoxyéthyl)butanamide [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-methylpropyl)amino]-2-oxo-, 2-[(1E)-3-[(2-methoxyethyl)amino]-1-methyl-3-oxopropylidene]hydrazide [ACD/Index Name]
(3E)-N-(2-METHOXYETHYL)-3-({[(2-METHYLPROPYL)CARBAMOYL]FORMAMIDO}IMINO)BUTANAMIDE
(3E)-N-(2-methoxyethyl)-3-(2-{[(2-methylpropyl)amino](oxo)acetyl}hydrazinylidene)butanamide
3-(Isobutylaminooxalyl-hydrazono)-N-(2-methoxy-ethyl)-butyramide
470718-04-8 [RN]
N'-[(E)-[4-(2-methoxyethylamino)-4-oxobutan-2-ylidene]amino]-N-(2-methylpropyl)oxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.521
    Molar Refractivity: 77.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): -0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.23
    ACD/LogD (pH 7.4): -0.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.18
    Polar Surface Area: 109 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 39.6±7.0 dyne/cm
    Molar Volume: 255.7±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-012  (Modified Grain method)
    Subcooled liquid VP: 7.77E-010 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):  1316
       log Kow used: -0.40 (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 :   2.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -16.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6775
   Biowin2 (Non-Linear Model)     :   0.6675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2219
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9371
 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):  1.04E-007 Pa (7.77E-010 mm Hg)
  Log Koa (Koawin est  ): 15.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29 
       Octanol/air (Koa) model:  1.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2001 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.91
      Log Koc:  1.143 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  2E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.073E+014  hours   (2.114E+013 days)
    Half-Life from Model Lake : 5.535E+015  hours   (2.306E+014 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       5.14e-008       5.56         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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