ChemSpider 2D Image | Methyl (2E)-2-(3-ethoxy-4-hydroxy-5-nitrobenzylidene)hydrazinecarboxylate | C11H13N3O6

Methyl (2E)-2-(3-ethoxy-4-hydroxy-5-nitrobenzylidene)hydrazinecarboxylate

  • Molecular FormulaC11H13N3O6
  • Average mass283.237 Da
  • Monoisotopic mass283.080444 Da
  • ChemSpider ID21260737

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3-Éthoxy-4-hydroxy-5-nitrobenzylidène)hydrazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylene]-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-2-(3-ethoxy-4-hydroxy-5-nitrobenzylidene)hydrazinecarboxylate [ACD/IUPAC Name]
Methyl-(2E)-2-(3-ethoxy-4-hydroxy-5-nitrobenzyliden)hydrazincarboxylat [German] [ACD/IUPAC Name]
N'-(3-Ethoxy-4-hydroxy-5-nitro-benzylidene)-hydrazinecarboxylic acid methyl ester

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: 1.574
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.27
ACD/KOC (pH 5.5): 215.80
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 27.53
Polar Surface Area: 126 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 201.8±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-008  (Modified Grain method)
    Subcooled liquid VP: 8.58E-007 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):  478.3
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  477.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -10.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5554
   Biowin2 (Non-Linear Model)     :   0.4097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0017
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5898
 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):  0.000114 Pa (8.58E-007 mm Hg)
  Log Koa (Koawin est  ): 12.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.486 
       Mackay model           :  0.677 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6751 E-12 cm3/molecule-sec
      Half-Life =     0.729 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2342
      Log Koc:  3.370 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.683E-005  L/mol-sec
  Kb Half-Life at pH 8:     818.450  years  
  Kb Half-Life at pH 7:    8184.498  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.658 (BCF = 4.553)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+009  hours   (4.714E+007 days)
    Half-Life from Model Lake : 1.234E+010  hours   (5.142E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       2.03e-005       17.5         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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