ChemSpider 2D Image | N'-[(E)-Phenylmethylene]-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetohydrazide | C23H30N2O2

N'-[(E)-Phenylmethylene]-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetohydrazide

  • Molecular FormulaC23H30N2O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5281667
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetic acid, 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-Phenylmethylen]-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-Phenylmethylene]-2-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]acetohydrazide [ACD/IUPAC Name]
N'-[(E)-Phénylméthylène]-2-[4-(2,4,4-triméthyl-2-pentanyl)phénoxy]acétohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-phenylmethylidene]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetohydrazide
297138-12-6 [RN]
acetic acid, [4-(1,1,3,3-tetramethylbutyl)phenoxy]-, [(1E)-phenylmethylene]hydrazide
KBJNMVSDVYMSER-BUVRLJJBSA-N
MFCD00363003
N-((1E)-2-phenyl-1-azavinyl)-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32459017 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  0.01777
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.436E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -7.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4652
   Biowin2 (Non-Linear Model)     :   0.1687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9289  (months      )
   Biowin4 (Primary Survey Model) :   3.0941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1173
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6078
 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):  3.63E-006 Pa (2.72E-008 mm Hg)
  Log Koa (Koawin est  ): 13.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3861 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.912E+005
      Log Koc:  5.898 

 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 = 4.207 (BCF = 1.61e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.89E+006  hours   (7.876E+004 days)
    Half-Life from Model Lake : 2.062E+007  hours   (8.592E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.0274          5.78         1000       
   Water     1.92            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 4.92e+003 hr




                    

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