ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N'-(4-heptanylidene)acetohydrazide | C15H20Cl2N2O2

2-(2,4-Dichlorophenoxy)-N'-(4-heptanylidene)acetohydrazide

  • Molecular FormulaC15H20Cl2N2O2
  • Average mass331.237 Da
  • Monoisotopic mass330.090179 Da
  • ChemSpider ID3020309

More details:

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

2-(2,4-Dichlorophenoxy)-N'-(4-heptanylidene)acetohydrazide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N'-(4-heptanylidène)acétohydrazide [French] [ACD/IUPAC Name]
2-(2,4-dichlorophenoxy)-N'-(heptan-4-ylidene)acetohydrazide
2-(2,4-Dichlorphenoxy)-N'-(4-heptanyliden)acetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-(2,4-dichlorophenoxy)-, 2-(1-propylbutylidene)hydrazide [ACD/Index Name]
(2,4-Dichloro-phenoxy)-acetic acid (1-propyl-butylidene)-hydrazide
2-(2,4-dichlorophenoxy)-N-(2-propyl-1-azapent-1-enyl)acetamide
2-(2,4-dichlorophenoxy)-N-(heptan-4-ylideneamino)acetamide
355813-22-8 [RN]
MFCD01358566

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

ZINC04156368 [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: 1.539
    Molar Refractivity: 86.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1283.90
    ACD/KOC (pH 5.5): 5843.02
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1284.39
    ACD/KOC (pH 7.4): 5845.24
    Polar Surface Area: 51 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 38.3±7.0 dyne/cm
    Molar Volume: 275.7±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  0.08861
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.411E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -6.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3569
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9958  (months      )
   Biowin4 (Primary Survey Model) :   3.1163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2068
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1059
 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):  6.47E-005 Pa (4.85E-007 mm Hg)
  Log Koa (Koawin est  ): 12.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0464 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0645 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.306E+004
      Log Koc:  4.519 

 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 = 3.770 (BCF = 5883)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.875E+005  hours   (1.615E+004 days)
    Half-Life from Model Lake : 4.227E+006  hours   (1.761E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0205          15           1000       
   Water     3.05            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  44.5            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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