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Search term: MF = 'C_{16}H_{19}Cl_{2}N_{3}O_{3}'
ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N'-[(2E)-4-oxo-4-(1-pyrrolidinyl)-2-butanylidene]acetohydrazide | C16H19Cl2N3O3

2-(2,4-Dichlorophenoxy)-N'-[(2E)-4-oxo-4-(1-pyrrolidinyl)-2-butanylidene]acetohydrazide

  • Molecular FormulaC16H19Cl2N3O3
  • Average mass372.246 Da
  • Monoisotopic mass371.080353 Da
  • ChemSpider ID7966679

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2,4-Dichlorophenoxy)-N'-[(2E)-4-oxo-4-(1-pyrrolidinyl)-2-butanylidene]acetohydrazide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N'-[(2E)-4-oxo-4-(1-pyrrolidinyl)-2-butanylidène]acétohydrazide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N'-[(2E)-4-oxo-4-(1-pyrrolidinyl)-2-butanyliden]acetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-(2,4-dichlorophenoxy)-, 2-[(1E)-1-methyl-3-oxo-3-(1-pyrrolidinyl)propylidene]hydrazide [ACD/Index Name]
2-(2,4-dichlorophenoxy)-N-[(E)-(4-oxo-4-pyrrolidin-1-ylbutan-2-ylidene)amino]acetamide
2-(2,4-dichlorophenoxy)-N'-[1-methyl-3-oxo-3-(1-pyrrolidinyl)propylidene]acetohydrazide
382164-50-3 [RN]
BZTRBRNRRNOFKL-YBFXNURJSA-N

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

AG-205/07690022 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.602
    Molar Refractivity: 93.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.72
    ACD/KOC (pH 5.5): 642.27
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.72
    ACD/KOC (pH 7.4): 642.23
    Polar Surface Area: 71 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 272.2±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-011  (Modified Grain method)
    Subcooled liquid VP: 6.76E-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):  5.748
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.286E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5475
   Biowin2 (Non-Linear Model)     :   0.2028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8510  (months      )
   Biowin4 (Primary Survey Model) :   3.2625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1417
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1523
 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):  9.01E-007 Pa (6.76E-009 mm Hg)
  Log Koa (Koawin est  ): 13.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4728 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.618 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    :  1.581E+004
      Log Koc:  4.199 

 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 = 1.912 (BCF = 81.72)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.412E+009  hours   (5.883E+007 days)
    Half-Life from Model Lake :  1.54E+010  hours   (6.418E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000752        7.24         1000       
   Water     9.44            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.616           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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