ChemSpider 2D Image | 4-Isopropyl-N'-(1-isopropyl-4-piperidinylidene)benzohydrazide | C18H27N3O

4-Isopropyl-N'-(1-isopropyl-4-piperidinylidene)benzohydrazide

  • Molecular FormulaC18H27N3O
  • Average mass301.427 Da
  • Monoisotopic mass301.215424 Da
  • ChemSpider ID3714589

More details:

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

4-Isopropyl-N'-(1-isopropyl-4-piperidinyliden)benzohydrazid [German] [ACD/IUPAC Name]
4-Isopropyl-N'-(1-isopropyl-4-piperidinylidene)benzohydrazide [ACD/IUPAC Name]
4-Isopropyl-N'-(1-isopropyl-4-pipéridinylidène)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1-methylethyl)-, 2-[1-(1-methylethyl)-4-piperidinylidene]hydrazide [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.69
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 35.41
ACD/KOC (pH 7.4): 322.01
Polar Surface Area: 45 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 37.0±7.0 dyne/cm
Molar Volume: 279.4±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  1.232
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.572E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4535
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2034  (months      )
   Biowin4 (Primary Survey Model) :   3.0563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2165
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6660
 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):  8.8E-005 Pa (6.6E-007 mm Hg)
  Log Koa (Koawin est  ): 14.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.552 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5622 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.145E+004
      Log Koc:  4.617 

 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 = 2.898 (BCF = 789.9)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.774E+007  hours   (4.073E+006 days)
    Half-Life from Model Lake : 1.066E+009  hours   (4.443E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.000118        2.13         1000       
   Water     7.27            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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