ChemSpider 2D Image | 3,4,5-Triethoxy-N'-(1-isopropyl-4-piperidinylidene)benzohydrazide | C21H33N3O4

3,4,5-Triethoxy-N'-(1-isopropyl-4-piperidinylidene)benzohydrazide

  • Molecular FormulaC21H33N3O4
  • Average mass391.504 Da
  • Monoisotopic mass391.247101 Da
  • ChemSpider ID3781980

More details:

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

3,4,5-Triethoxy-N'-(1-isopropyl-4-piperidinyliden)benzohydrazid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N'-(1-isopropyl-4-piperidinylidene)benzohydrazide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N'-(1-isopropyl-4-pipéridinylidène)benzohydrazide [French] [ACD/IUPAC Name]
3,4,5-Triethoxy-N'-(1-isopropylpiperidin-4-ylidene)benzohydrazide
Benzoic acid, 3,4,5-triethoxy-, 2-[1-(1-methylethyl)-4-piperidinylidene]hydrazide [ACD/Index Name]
3,4,5-Triethoxy-benzoic acid (1-isopropyl-piperidin-4-ylidene)-hydrazide
3,4,5-triethoxy-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]benzamide
3,4,5-triethoxy-N'-[1-(propan-2-yl)piperidin-4-ylidene]benzohydrazide
MFCD01192207
N-{[1-(methylethyl)(4-piperidylidene)]azamethyl}(3,4,5-triethoxyphenyl)carboxamide

    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: 1.539
    Molar Refractivity: 108.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.07
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 35.68
    ACD/KOC (pH 7.4): 328.87
    Polar Surface Area: 72 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 37.2±7.0 dyne/cm
    Molar Volume: 346.1±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-011  (Modified Grain method)
    Subcooled liquid VP: 7.24E-009 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):  0.8939
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1492 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 :   2.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -12.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7516
   Biowin2 (Non-Linear Model)     :   0.8777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9048  (months      )
   Biowin4 (Primary Survey Model) :   3.2262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2432
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8614
 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):  9.65E-007 Pa (7.24E-009 mm Hg)
  Log Koa (Koawin est  ): 17.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11 
       Octanol/air (Koa) model:  3.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.0598 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.7E+004
      Log Koc:  4.940 

 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 = 2.534 (BCF = 342.3)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.473E+011  hours   (1.864E+010 days)
    Half-Life from Model Lake : 4.879E+012  hours   (2.033E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       2.15e-006       1.17         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement