ChemSpider 2D Image | (3E)-N-(2-Furylmethyl)-3-({[(2-methoxyethyl)amino](oxo)acetyl}hydrazono)butanamide | C14H20N4O5

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

  • Molecular FormulaC14H20N4O5
  • Average mass324.332 Da
  • Monoisotopic mass324.143372 Da
  • ChemSpider ID7866565
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-N-(2-Furylmethyl)-3-({[(2-methoxyethyl)amino](oxo)acetyl}hydrazono)butanamid [German] [ACD/IUPAC Name]
(3E)-N-(2-Furylmethyl)-3-({[(2-methoxyethyl)amino](oxo)acetyl}hydrazono)butanamide [ACD/IUPAC Name]
(3E)-N-(2-Furylméthyl)-3-({2-[(2-méthoxyéthyl)amino]-2-oxoacétyl}hydrazono)butanamide [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-methoxyethyl)amino]-2-oxo-, 2-[(1E)-3-[(2-furanylmethyl)amino]-1-methyl-3-oxopropylidene]hydrazide [ACD/Index Name]
(3E)-N-(FURAN-2-YLMETHYL)-3-({[(2-METHOXYETHYL)CARBAMOYL]FORMAMIDO}IMINO)BUTANAMIDE
(3E)-N-(furan-2-ylmethyl)-3-(2-{[(2-methoxyethyl)amino](oxo)acetyl}hydrazinylidene)butanamide
(3E)-N-[(FURAN-2-YL)METHYL]-3-({[(2-METHOXYETHYL)CARBAMOYL]FORMAMIDO}IMINO)BUTANAMIDE
331713-83-8 [RN]
N'-[(E)-[4-(furan-2-ylmethylamino)-4-oxobutan-2-ylidene]amino]-N-(2-methoxyethyl)oxamide
N-Furan-2-ylmethyl-3-[(2-methoxy-ethylaminooxalyl)-hydrazono]-butyramide

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

BAS 00441326 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.563
    Molar Refractivity: 81.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: -1.15
    ACD/LogD (pH 5.5): -0.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.84
    ACD/LogD (pH 7.4): -0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.80
    Polar Surface Area: 122 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 251.4±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) =  -0.72
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  596.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  257.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.57E-013  (Modified Grain method)
        Subcooled liquid VP: 8.95E-011 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):  1792
           log Kow used: -0.72 (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 :   6.88E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.120E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.72  (KowWin est)
      Log Kaw used:  -17.551  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.831
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6661
       Biowin2 (Non-Linear Model)     :   0.5881
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3653  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7809  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1200
       Biowin6 (MITI Non-Linear Model):   0.0263
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9317
     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):  1.19E-008 Pa (8.95E-011 mm Hg)
      Log Koa (Koawin est  ): 16.831
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  251 
           Octanol/air (Koa) model:  1.66E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 143.2350 E-12 cm3/molecule-sec
          Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.896 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  57.7
          Log Koc:  1.761 
    
     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: -0.72 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.533E+016  hours   (6.386E+014 days)
        Half-Life from Model Lake : 1.672E+017  hours   (6.966E+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       1.68e-008       1.79         1000       
       Water     46.3            900          1000       
       Soil      53.6            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 974 hr
    
    
    
    
                        

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