ChemSpider 2D Image | N'-Cyclododecylidene-2-(2-methylphenoxy)acetohydrazide | C21H32N2O2

N'-Cyclododecylidene-2-(2-methylphenoxy)acetohydrazide

  • Molecular FormulaC21H32N2O2
  • Average mass344.491 Da
  • Monoisotopic mass344.246368 Da
  • ChemSpider ID3790677

More details:

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

Acetic acid, 2-(2-methylphenoxy)-, 2-cyclododecylidenehydrazide [ACD/Index Name]
N'-Cyclododecyliden-2-(2-methylphenoxy)acetohydrazid [German] [ACD/IUPAC Name]
N'-Cyclododecylidene-2-(2-methylphenoxy)acetohydrazide [ACD/IUPAC Name]
N'-Cyclododécylidène-2-(2-méthylphénoxy)acétohydrazide [French] [ACD/IUPAC Name]
363180-54-5 [RN]
acetic acid, (2-methylphenoxy)-, cyclododecylidenehydrazide
N-(cyclododecylideneamino)-2-(2-methylphenoxy)acetamide
N-(cyclododecylideneazamethyl)-2-(2-methylphenoxy)acetamide
N`-CYCLODODECYLIDENE-2-(2-METHYLPHENOXY)ACETOHYDRAZIDE
o-Tolyloxy-acetic acid cyclododecylidene-hydrazide

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

ZINC04357387 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.541
    Molar Refractivity: 102.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.81
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7632.40
    ACD/KOC (pH 5.5): 19939.80
    ACD/LogD (pH 7.4): 5.51
    ACD/BCF (pH 7.4): 9032.49
    ACD/KOC (pH 7.4): 23597.56
    Polar Surface Area: 51 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 38.6±7.0 dyne/cm
    Molar Volume: 325.9±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  0.003165
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.884E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -6.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7701
   Biowin2 (Non-Linear Model)     :   0.7195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2232
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0336
 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):  3.99E-006 Pa (2.99E-008 mm Hg)
  Log Koa (Koawin est  ): 13.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8135 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.839E+005
      Log Koc:  5.685 

 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 = 4.254 (BCF = 1.793e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+005  hours   (4483 days)
    Half-Life from Model Lake : 1.174E+006  hours   (4.891E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0554          4.95         1000       
   Water     1.92            900          1000       
   Soil      31.2            1.8e+003     1000       
   Sediment  66.8            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

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