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ChemSpider 2D Image | MFCD00476656 | C15H13N3O

MFCD00476656

  • Molecular FormulaC15H13N3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259554
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Pyridinecarboxylic acid, 2-[(1E,2E)-3-phenyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
MFCD00476656
N'-[(1E,2E)-3-Phenyl-2-propen-1-yliden]isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(1E,2E)-3-Phenyl-2-propen-1-ylidene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(1E,2E)-3-Phényl-2-propén-1-ylidène]isonicotinohydrazide [French] [ACD/IUPAC Name]
1'(or 2')-(cinnamylidene)isonicotinohydrazide
1320397-26-9 [RN]
4-22-00-00575 [Beilstein]
4-pyridinecarboxylic acid, (3-phenyl-2-propenylidene)hydrazide
AT-7
More...

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

AIDS008947 [DBID]
AIDS-008947 [DBID]
BAS 01174318 [DBID]
BRN 0191043 [DBID]
NSC 33763 [DBID]
NSC33763 [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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-008  (Modified Grain method)
    Subcooled liquid VP: 9.15E-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):  224.6
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3594.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -10.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6014
   Biowin2 (Non-Linear Model)     :   0.4016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0333
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5236
 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):  0.000122 Pa (9.15E-007 mm Hg)
  Log Koa (Koawin est  ): 13.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  3.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0104 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  73.6104 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.944 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.744 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.514E+004
      Log Koc:  4.400 

 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 = 1.117 (BCF = 13.1)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.035E+009  hours   (8.481E+007 days)
    Half-Life from Model Lake :  2.22E+010  hours   (9.252E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       8.48e-006       1.98         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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