ChemSpider 2D Image | (2Z,3E)-4-Ethyl-2-(hydroxyimino)-5-nitro-3-hexenamide | C8H13N3O4

(2Z,3E)-4-Ethyl-2-(hydroxyimino)-5-nitro-3-hexenamide

  • Molecular FormulaC8H13N3O4
  • Average mass215.206 Da
  • Monoisotopic mass215.090607 Da
  • ChemSpider ID4920759
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,3E)-4-Ethyl-2-(hydroxyimino)-5-nitro-3-hexenamid [German] [ACD/IUPAC Name]
(2Z,3E)-4-Ethyl-2-(hydroxyimino)-5-nitro-3-hexenamide [ACD/IUPAC Name]
(2Z,3E)-4-Éthyl-2-(hydroxyimino)-5-nitro-3-hexénamide [French] [ACD/IUPAC Name]
(2Z,3E)-4-ethyl-2-(hydroxyimino)-5-nitrohex-3-enamide
3-Hexenamide, 4-ethyl-2-(hydroxyimino)-5-nitro-, (2Z,3E)- [ACD/Index Name]
(E)-4-Ethyl-2-[(Z)-hydroxyimino]-5-nitro-hex-3-enoic acid amide
(E,2Z)-4-Ethyl-2-hydroxyimino-5-nitro-hex-3-enamide
138472-01-2 [RN]
163180-49-2 [RN]
4-ethyl-2E-(hydroxyimino)-5-nitro-3E-hexenamide
More...

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

BRN 5943134 [DBID]
FK 409 [DBID]
FK-409 [DBID]
FR-900409 [DBID]
nchembio821-comp2 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 428.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±6.0 kJ/mol
Flash Point: 212.7±29.3 °C
Index of Refraction: 1.551
Molar Refractivity: 51.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.43
ACD/KOC (pH 5.5): 81.67
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.56
Polar Surface Area: 122 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 161.1±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-015  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  1.106e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.936E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -21.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8548
   Biowin2 (Non-Linear Model)     :   0.9327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1920
   Biowin6 (MITI Non-Linear Model):   0.1017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5420
 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):  4.91E-011 Pa (3.68E-013 mm Hg)
  Log Koa (Koawin est  ): 21.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+004 
       Octanol/air (Koa) model:  9.89E+008 
   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 = 108.2106 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  2371
      Log Koc:  3.375 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.558E+019  hours   (1.482E+018 days)
    Half-Life from Model Lake : 3.881E+020  hours   (1.617E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.29e-009       1.45         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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