ChemSpider 2D Image | MFCD00435571 | C13H17N3O

MFCD00435571

  • Molecular FormulaC13H17N3O
  • Average mass231.294 Da
  • Monoisotopic mass231.137161 Da
  • ChemSpider ID176601
  • Double-bond stereo - Double-bond stereo


More details:






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

15407-83-7 [RN]
4-Pyridinecarboxylic acid, 2-(4-methylcyclohexylidene)hydrazide [ACD/Index Name]
MFCD00435571
N'-(4-Methylcyclohexyliden)isonicotinohydrazid [German] [ACD/IUPAC Name]
N'-(4-Methylcyclohexylidene)isonicotinohydrazide [ACD/IUPAC Name]
N'-(4-Méthylcyclohexylidène)isonicotinohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-(aminomethyl)- (9CI)
Isonicotinic acid (4-methyl-cyclohexylidene)-hydrazide
ISONICOTINIC ACID (4-METHYLCYCLOHEXYLIDENE)HYDRAZIDE
Isonicotinic acid, (4-methylcyclohexylidene)hydrazide
More...

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

AIDS058547 [DBID]
AIDS-058547 [DBID]
BAS 00314878 [DBID]
BRN 0197250 [DBID]
ZINC00260202 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 67.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.10
ACD/KOC (pH 5.5): 155.16
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.16
ACD/KOC (pH 7.4): 156.45
Polar Surface Area: 54 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 195.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-007  (Modified Grain method)
    Subcooled liquid VP: 7.89E-006 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):  44.39
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5913.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -9.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4829
   Biowin2 (Non-Linear Model)     :   0.1285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1152
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5753
 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):  0.00105 Pa (7.89E-006 mm Hg)
  Log Koa (Koawin est  ): 12.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  0.656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0934 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5918 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6490
      Log Koc:  3.812 

 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 = 1.851 (BCF = 70.92)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.762E+007  hours   (1.984E+006 days)
    Half-Life from Model Lake : 5.195E+008  hours   (2.164E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000158        17.6         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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