ChemSpider 2D Image | 5-({4-[(1E)-N-Nonanoylethanehydrazonoyl]phenyl}amino)-5-oxopentanoic acid | C22H33N3O4

5-({4-[(1E)-N-Nonanoylethanehydrazonoyl]phenyl}amino)-5-oxopentanoic acid

  • Molecular FormulaC22H33N3O4
  • Average mass403.515 Da
  • Monoisotopic mass403.247101 Da
  • ChemSpider ID4825991

  • Double-bond stereo - Double-bond stereo

More details:

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

5-({4-[(1E)-N-Nonanoylethanehydrazonoyl]phenyl}amino)-5-oxopentanoic acid [ACD/IUPAC Name]
5-({4-[(1E)-N-Nonanoylethanehydrazonoyl]phenyl}amino)-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-({4-[(1E)-N-nonanoylethanehydrazonoyl]phényl}amino)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Nonanoic acid, 1-[2-[(1E)-1-[4-[(4-carboxy-1-oxobutyl)amino]phenyl]ethylidene]hydrazide] [ACD/Index Name]
4-({4-[(1E)-1-(NONANAMIDOIMINO)ETHYL]PHENYL}CARBAMOYL)BUTANOIC ACID
4-(N-{4-[(1E)-1-methyl-2-(nonanoylamino)-2-azavinyl]phenyl}carbamoyl)butanoic cid
4-{4-[1-(Nonanoyl-hydrazono)-ethyl]-phenylcarbamoyl}-butyric acid
5-({4-[(1E)-1-(2-nonanoylhydrazinylidene)ethyl]phenyl}amino)-5-oxopentanoic acid
5-[4-[(E)-C-methyl-N-(nonanoylamino)carbonimidoyl]anilino]-5-oxopentanoic acid
5-[4-[C-METHYL-N-(NONANOYLAMINO)CARBONIMIDOYL]ANILINO]-5-OXOPENTANOIC ACID
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    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: 1.544
    Molar Refractivity: 113.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 80.61
    ACD/KOC (pH 5.5): 428.66
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 1.27
    ACD/KOC (pH 7.4): 6.74
    Polar Surface Area: 108 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 359.6±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-015  (Modified Grain method)
    Subcooled liquid VP: 3.78E-012 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):  0.2228
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.975 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -13.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9467
   Biowin2 (Non-Linear Model)     :   0.9211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9162  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3473
   Biowin6 (MITI Non-Linear Model):   0.0921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1437
 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):  5.04E-010 Pa (3.78E-012 mm Hg)
  Log Koa (Koawin est  ): 18.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E+003 
       Octanol/air (Koa) model:  7.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5969 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7467
      Log Koc:  3.873 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.123E+012  hours   (8.846E+010 days)
    Half-Life from Model Lake : 2.316E+013  hours   (9.65E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0041          6.48         1000       
   Water     13.7            360          1000       
   Soil      75.7            720          1000       
   Sediment  10.6            3.24e+003    0          
     Persistence Time: 863 hr

    Click to predict properties on the Chemicalize site


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