ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N'-(1-isopropyl-4-piperidinylidene)acetohydrazide | C16H21Cl2N3O2

2-(2,4-Dichlorophenoxy)-N'-(1-isopropyl-4-piperidinylidene)acetohydrazide

  • Molecular FormulaC16H21Cl2N3O2
  • Average mass358.263 Da
  • Monoisotopic mass357.101074 Da
  • ChemSpider ID1137288

More details:

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

2-(2,4-Dichlorophenoxy)-N'-(1-isopropyl-4-piperidinylidene)acetohydrazide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N'-(1-isopropyl-4-pipéridinylidène)acétohydrazide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorophenoxy)-N'-(1-isopropylpiperidin-4-ylidene)acetohydrazide
2-(2,4-Dichlorphenoxy)-N'-(1-isopropyl-4-piperidinyliden)acetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-(2,4-dichlorophenoxy)-, 2-[1-(1-methylethyl)-4-piperidinylidene]hydrazide [ACD/Index Name]
(2,4-Dichloro-phenoxy)-acetic acid (1-isopropyl-piperidin-4-ylidene)-hydrazide
2-(2,4-dichlorophenoxy)-N'-[1-(propan-2-yl)piperidin-4-ylidene]acetohydrazide
2-(2,4-dichlorophenoxy)-N-{[1-(methylethyl)(4-piperidylidene)]azamethyl}acetamide
MFCD01335797

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

BIM-0028062.P001 [DBID]
CBMicro_027947 [DBID]

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: 1.589
Molar Refractivity: 92.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 11.30
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 67.37
ACD/KOC (pH 7.4): 523.24
Polar Surface Area: 54 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 274.0±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):  478.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.79E-008 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):  1.099
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.83 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 :   4.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.619E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1388
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6813  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1278
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9306
 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):  1.31E-005 Pa (9.79E-008 mm Hg)
  Log Koa (Koawin est  ): 15.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1769 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.17E+004
      Log Koc:  4.620 

 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 = 2.637 (BCF = 433.5)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.441E+009  hours   (1.017E+008 days)
    Half-Life from Model Lake : 2.663E+010  hours   (1.11E+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       9.66e-006       2.14         1000       
   Water     3.74            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.75            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement