ChemSpider 2D Image | N'-[(1E,2E)-3,7-Dimethyl-2,6-octadien-1-ylidene]-2-nitrobenzohydrazide | C17H21N3O3

N'-[(1E,2E)-3,7-Dimethyl-2,6-octadien-1-ylidene]-2-nitrobenzohydrazide

  • Molecular FormulaC17H21N3O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268019
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzoic acid, 2-nitro-, 2-[(1E,2E)-3,7-dimethyl-2,6-octadien-1-ylidene]hydrazide [ACD/Index Name]
N'-[(1E,2E)-3,7-Dimethyl-2,6-octadien-1-yliden]-2-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(1E,2E)-3,7-Dimethyl-2,6-octadien-1-ylidene]-2-nitrobenzohydrazide [ACD/IUPAC Name]
N'-[(1E,2E)-3,7-Diméthyl-2,6-octadién-1-ylidène]-2-nitrobenzohydrazide [French] [ACD/IUPAC Name]
2-Nitro-benzoic acid (3,7-dimethyl-octa-2,6-dienylidene)-hydrazide
314282-12-7 [RN]
Benzhydrazide, N2-(3,7-dimethyl-2,5-octadienylidene)-2-nitro-
benzoic acid, 2-nitro-, (3,7-dimethyl-2,6-octadienylidene)hydrazide
benzoic acid, 2-nitro-, [(1E,2E)-3,7-dimethyl-2,6-octadienylidene]hydrazide
c17h21n3o3
More...

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

AN-329/40150015 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-010  (Modified Grain method)
    Subcooled liquid VP: 7.09E-008 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):  0.9384
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.905E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -7.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2924
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3190
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2593
 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):  9.45E-006 Pa (7.09E-008 mm Hg)
  Log Koa (Koawin est  ): 12.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.1010 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.932E+004
      Log Koc:  4.595 

 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 = 2.579 (BCF = 379.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.219E+006  hours   (1.341E+005 days)
    Half-Life from Model Lake : 3.512E+007  hours   (1.463E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00859         0.26         1000       
   Water     15.1            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  6.51            8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement