ChemSpider 2D Image | 2-(4-Chlorophenoxy)-N'-cyclooctylideneacetohydrazide | C16H21ClN2O2

2-(4-Chlorophenoxy)-N'-cyclooctylideneacetohydrazide

  • Molecular FormulaC16H21ClN2O2
  • Average mass308.803 Da
  • Monoisotopic mass308.129150 Da
  • ChemSpider ID790881

More details:

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

2-(4-Chlorophenoxy)-N'-cyclooctylideneacetohydrazide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N'-cyclooctylidèneacétohydrazide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N'-cyclooctylidenacetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-chlorophenoxy)-, 2-cyclooctylidenehydrazide [ACD/Index Name]
(4-Chloro-phenoxy)-acetic acid cyclooctylidene-hydrazide
2-(4-chlorophenoxy)-N-(cyclooctylideneamino)acetamide
2-(4-chlorophenoxy)-N-(cyclooctylideneazamethyl)acetamide
2-(4-CHLOROPHENOXY)-N`-CYCLOOCTYLIDENEACETOHYDRAZIDE
445287-05-8 [RN]
AC1LIGZH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15254228 [DBID]
ZINC00484356 [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: 1.572
    Molar Refractivity: 84.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 467.37
    ACD/KOC (pH 5.5): 2833.81
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 468.01
    ACD/KOC (pH 7.4): 2837.74
    Polar Surface Area: 51 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 255.7±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-009  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  0.2029
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -7.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5500
   Biowin2 (Non-Linear Model)     :   0.2417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2152
   Biowin6 (MITI Non-Linear Model):   0.0618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5840
 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):  4.93E-005 Pa (3.7E-007 mm Hg)
  Log Koa (Koawin est  ): 12.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  0.955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.687 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9430 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.758 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.096E+004
      Log Koc:  4.612 

 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 = 3.565 (BCF = 3672)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.72E+005  hours   (1.966E+004 days)
    Half-Life from Model Lake : 5.149E+006  hours   (2.145E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.033           9.9          1000       
   Water     5.5             900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  37.9            8.1e+003     0          
     Persistence Time: 2.62e+003 hr

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