ChemSpider 2D Image | 3,4-Dimethoxy-N'-(1-propyl-4-piperidinylidene)benzohydrazide | C17H25N3O3

3,4-Dimethoxy-N'-(1-propyl-4-piperidinylidene)benzohydrazide

  • Molecular FormulaC17H25N3O3
  • Average mass319.399 Da
  • Monoisotopic mass319.189606 Da
  • ChemSpider ID733840

More details:

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

3,4-Dimethoxy-N'-(1-propyl-4-piperidinyliden)benzohydrazid [German] [ACD/IUPAC Name]
3,4-Dimethoxy-N'-(1-propyl-4-piperidinylidene)benzohydrazide [ACD/IUPAC Name]
3,4-Diméthoxy-N'-(1-propyl-4-pipéridinylidène)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 2-(1-propyl-4-piperidinylidene)hydrazide [ACD/Index Name]
(3,4-dimethoxyphenyl)-N-[(1-propyl(4-piperidylidene))azamethyl]carboxamide
3,4-Dimethoxy-benzoic acid (1-propyl-piperidin-4-ylidene)-hydrazide
3,4-dimethoxy-N'-(1-propylpiperidin-4-ylidene)benzohydrazide
5587-09-7 [RN]
MFCD00981536
ST50911514

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

AK-968/37005335 [DBID]
BIM-0025497.P001 [DBID]
CBMicro_025429 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 88.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.80
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 5.03
ACD/KOC (pH 7.4): 82.41
Polar Surface Area: 63 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 277.1±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  29.43
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  259.79 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 :   1.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -12.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6540
   Biowin2 (Non-Linear Model)     :   0.6785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1223  (months      )
   Biowin4 (Primary Survey Model) :   3.2532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2712
   Biowin6 (MITI Non-Linear Model):   0.0650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8358
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 15.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.3101 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5073
      Log Koc:  3.705 

 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 = 1.560 (BCF = 36.28)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.596E+010  hours   (2.331E+009 days)
    Half-Life from Model Lake : 6.104E+011  hours   (2.543E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       8.78e-007       2.03         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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