ChemSpider 2D Image | 5-Chloro-2-methoxy-N'-(1-methyl-4-piperidinylidene)benzohydrazide | C14H18ClN3O2

5-Chloro-2-methoxy-N'-(1-methyl-4-piperidinylidene)benzohydrazide

  • Molecular FormulaC14H18ClN3O2
  • Average mass295.765 Da
  • Monoisotopic mass295.108765 Da
  • ChemSpider ID758003

More details:






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

5-Chlor-2-methoxy-N'-(1-methyl-4-piperidinyliden)benzohydrazid [German] [ACD/IUPAC Name]
5-Chloro-2-methoxy-N'-(1-methyl-4-piperidinylidene)benzohydrazide [ACD/IUPAC Name]
5-Chloro-2-méthoxy-N'-(1-méthyl-4-pipéridinylidène)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-methoxy-, 2-(1-methyl-4-piperidinylidene)hydrazide [ACD/Index Name]
(5-chloro-2-methoxyphenyl)-N-[(1-methyl(4-piperidylidene))azamethyl]carboxamide
362608-63-7 [RN]
5-Chloro-2-methoxy-benzoic acid (1-methyl-piperidin-4-ylidene)-hydrazide
5-chloro-2-methoxy-N'-(1-methylpiperidin-4-ylidene)benzohydrazide
5-chloro-2-methoxy-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
AC1LHRL4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11532061 [DBID]
BIM-0027989.P001 [DBID]
CBMicro_027980 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 78.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.58
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 10.33
ACD/KOC (pH 7.4): 165.65
Polar Surface Area: 54 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 232.6±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  95.65
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1232.4 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 :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.144E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3510
   Biowin2 (Non-Linear Model)     :   0.0399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0260  (months      )
   Biowin4 (Primary Survey Model) :   3.0448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0532
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3885
 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):  9.68E-005 Pa (7.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.031 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.528 
       Mackay model           :  0.713 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5120 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3239
      Log Koc:  3.510 

 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 = 1.223 (BCF = 16.72)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.571E+009  hours   (3.154E+008 days)
    Half-Life from Model Lake : 8.259E+010  hours   (3.441E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.93e-006       2.48         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr




                    

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