ChemSpider 2D Image | 2-{4-[2-(2-Chlorobenzoyl)hydrazino]-4-oxo-2-butanyl}-5-methylhexanoic acid | C18H25ClN2O4

2-{4-[2-(2-Chlorobenzoyl)hydrazino]-4-oxo-2-butanyl}-5-methylhexanoic acid

  • Molecular FormulaC18H25ClN2O4
  • Average mass368.855 Da
  • Monoisotopic mass368.150299 Da
  • ChemSpider ID2378749

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

2-{4-[2-(2-Chlorbenzoyl)hydrazino]-4-oxo-2-butanyl}-5-methylhexansäure [German] [ACD/IUPAC Name]
2-{4-[2-(2-Chlorobenzoyl)hydrazino]-4-oxo-2-butanyl}-5-methylhexanoic acid [ACD/IUPAC Name]
2-{4-[2-(2-Chlorobenzoyl)hydrazino]-4-oxobutan-2-yl}-5-methylhexanoic acid
Acide 2-{4-[2-(2-chlorobenzoyl)hydrazino]-4-oxo-2-butanyl}-5-méthylhexanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-methyl-2-(3-methylbutyl)-, 5-[2-(2-chlorobenzoyl)hydrazide] [ACD/Index Name]
2-(4-(2-(2-chlorobenzoyl)hydrazinyl)-4-oxobutan-2-yl)-5-methylhexanoic acid
2-(4-{2-[(2-chlorophenyl)carbonyl]hydrazinyl}-4-oxobutan-2-yl)-5-methylhexanoic acid
2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoic acid
2-{3-[N'-(2-Chloro-benzoyl)-hydrazino]-1-methyl-3-oxo-propyl}-5-methyl-hexanoic
2-{3-[N'-(2-Chloro-benzoyl)-hydrazino]-1-methyl-3-oxo-propyl}-5-methyl-hexanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01077149 [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: 607.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 320.9±31.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 96.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 12.80
    ACD/KOC (pH 5.5): 111.80
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.75
    Polar Surface Area: 96 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 308.5±3.0 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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.63E-010 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):  8.996
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1443.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.881E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -12.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4622
   Biowin2 (Non-Linear Model)     :   0.0266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4194
 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):  2.17E-008 Pa (1.63E-010 mm Hg)
  Log Koa (Koawin est  ): 16.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  138 
       Octanol/air (Koa) model:  3.67E+003 
   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 =  30.8536 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.160 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    :  1235
      Log Koc:  3.092 

 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: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.445E+011  hours   (1.852E+010 days)
    Half-Life from Model Lake : 4.849E+012  hours   (2.02E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000178        8.32         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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