ChemSpider 2D Image | 2-({2-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-1-phenylhydrazino}carbonyl)benzoic acid | C26H34N2O5

2-({2-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-1-phenylhydrazino}carbonyl)benzoic acid

  • Molecular FormulaC26H34N2O5
  • Average mass454.559 Da
  • Monoisotopic mass454.246765 Da
  • ChemSpider ID2559056

More details:

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

1,2-Benzenedicarboxylic acid, mono[2-[2-hydroxy-5-methyl-2-(3-methylbutyl)-1-oxohexyl]-1-phenylhydrazide] [ACD/Index Name]
2-({2-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-1-phenylhydrazino}carbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-({2-[2-Hydroxy-5-methyl-2-(3-methylbutyl)hexanoyl]-1-phenylhydrazino}carbonyl)benzoic acid [ACD/IUPAC Name]
Acide 2-({2-[2-hydroxy-5-méthyl-2-(3-méthylbutyl)hexanoyl]-1-phénylhydrazino}carbonyl)benzoïque [French] [ACD/IUPAC Name]
2-{N`-[2-HYDROXY-5-METHYL-2-(3-METHYLBUTYL)HEXANOYL]-N-PHENYLHYDRAZINECARBONYL}BENZOIC ACID

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: 1.582
Molar Refractivity: 128.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 9.37
ACD/KOC (pH 5.5): 43.43
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.44
Polar Surface Area: 107 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 385.2±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-018  (Modified Grain method)
    Subcooled liquid VP: 1.3E-015 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):  0.1189
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.546E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -12.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.2793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0924  (months      )
   Biowin4 (Primary Survey Model) :   3.0511  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3967
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4193
 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):  1.73E-013 Pa (1.3E-015 mm Hg)
  Log Koa (Koawin est  ): 17.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+007 
       Octanol/air (Koa) model:  2.64E+004 
   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 =  36.2898 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.537 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    :  678.2
      Log Koc:  2.831 

 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: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.529E+010  hours   (3.97E+009 days)
    Half-Life from Model Lake :  1.04E+012  hours   (4.331E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.107           7.07         1000       
   Water     9.42            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  16.9            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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