ChemSpider 2D Image | (3E)-N-Allyl-3-({[(2-hydroxyethyl)amino](oxo)acetyl}hydrazono)butanamide | C11H18N4O4

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

  • Molecular FormulaC11H18N4O4
  • Average mass270.285 Da
  • Monoisotopic mass270.132813 Da
  • ChemSpider ID4853982

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-N-Allyl-3-({[(2-hydroxyethyl)amino](oxo)acetyl}hydrazono)butanamid [German] [ACD/IUPAC Name]
(3E)-N-Allyl-3-({[(2-hydroxyethyl)amino](oxo)acetyl}hydrazono)butanamide [ACD/IUPAC Name]
(3E)-N-Allyl-3-({2-[(2-hydroxyéthyl)amino]-2-oxoacétyl}hydrazono)butanamide [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2-hydroxyethyl)amino]-2-oxo-, 2-[(1E)-1-methyl-3-oxo-3-(2-propen-1-ylamino)propylidene]hydrazide [ACD/Index Name]
(3E)-3-({[(2-HYDROXYETHYL)CARBAMOYL]FORMAMIDO}IMINO)-N-(PROP-2-EN-1-YL)BUTANAMIDE
(3E)-3-(2-{[(2-hydroxyethyl)amino](oxo)acetyl}hydrazinylidene)-N-(prop-2-en-1-yl)butanamide
N-[(1E)-2-methyl-3-(N-prop-2-enylcarbamoyl)-1-azaprop-1-enyl]-N'-(2-hydroxyethyl)ethane-1,2-diamide

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

A0536/0024738 [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: 1.547
Molar Refractivity: 68.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -1.95
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.45
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.43
Polar Surface Area: 120 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 216.0±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) =  -1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-015  (Modified Grain method)
    Subcooled liquid VP: 9.02E-013 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):  2.305e+004
       log Kow used: -1.65 (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 :   3.50E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.323E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.65  (KowWin est)
  Log Kaw used:  -18.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1979
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9981  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5391
   Biowin6 (MITI Non-Linear Model):   0.3366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3631
 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):  1.2E-010 Pa (9.02E-013 mm Hg)
  Log Koa (Koawin est  ): 17.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+004 
       Octanol/air (Koa) model:  3.84E+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 =  56.5293 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.271 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -1.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+017  hours   (1.146E+016 days)
    Half-Life from Model Lake :     3E+018  hours   (1.25E+017 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       8.05e-008       3.79         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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