ChemSpider 2D Image | 5-Chloro-2-hydroxy-N'-(2,2,6,6-tetramethyl-4-piperidinylidene)benzohydrazide | C16H22ClN3O2

5-Chloro-2-hydroxy-N'-(2,2,6,6-tetramethyl-4-piperidinylidene)benzohydrazide

  • Molecular FormulaC16H22ClN3O2
  • Average mass323.818 Da
  • Monoisotopic mass323.140045 Da
  • ChemSpider ID759614

More details:

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

5-Chlor-2-hydroxy-N'-(2,2,6,6-tetramethyl-4-piperidinyliden)benzohydrazid [German] [ACD/IUPAC Name]
5-Chloro-2-hydroxy-N'-(2,2,6,6-tetramethyl-4-piperidinylidene)benzohydrazide [ACD/IUPAC Name]
5-Chloro-2-hydroxy-N'-(2,2,6,6-tétraméthyl-4-pipéridinylidène)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2-hydroxy-, 2-(2,2,6,6-tetramethyl-4-piperidinylidene)hydrazide [ACD/Index Name]
(5-chloro-2-hydroxyphenyl)-N-[(2,2,6,6-tetramethyl(4-piperidylidene))azamethyl]carboxamide
5-Chloro-2-hydroxy-benzoic acid (2,2,6,6-tetramethyl-piperidin-4-ylidene)-hydrazide
5-chloro-2-hydroxy-N'-(2,2,6,6-tetramethylpiperidin-4-ylidene)benzohydrazide
5-CHLORO-2-HYDROXY-N-[(2,2,6,6-TETRAMETHYLPIPERIDIN-4-YLIDENE)AMINO]BENZAMIDE
MFCD01471593

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.26
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 23.77
ACD/KOC (pH 7.4): 143.10
Polar Surface Area: 74 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 258.4±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-011  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  6.78
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4224.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.096E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3127
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9335  (months      )
   Biowin4 (Primary Survey Model) :   2.9913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0534
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8212
 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):  1.08E-006 Pa (8.12E-009 mm Hg)
  Log Koa (Koawin est  ): 15.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77 
       Octanol/air (Koa) model:  308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0056 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.421E+004
      Log Koc:  4.534 

 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 = 2.634 (BCF = 430.5)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+009  hours   (1.055E+008 days)
    Half-Life from Model Lake : 2.763E+010  hours   (1.151E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00028         3.17         1000       
   Water     8.02            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.32            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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