ChemSpider 2D Image | 2-Butyl-2-hydroxy-N'-(4-methylphenyl)hexanehydrazide | C17H28N2O2

2-Butyl-2-hydroxy-N'-(4-methylphenyl)hexanehydrazide

  • Molecular FormulaC17H28N2O2
  • Average mass292.416 Da
  • Monoisotopic mass292.215088 Da
  • ChemSpider ID503357

More details:

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

2-Butyl-2-hydroxy-N'-(4-methylphenyl)hexanehydrazide [ACD/IUPAC Name]
2-Butyl-2-hydroxy-N'-(4-méthylphényl)hexanehydrazide [French] [ACD/IUPAC Name]
2-Butyl-2-hydroxy-N'-(4-methylphenyl)hexanhydrazid [German] [ACD/IUPAC Name]
Hexanoic acid, 2-butyl-2-hydroxy-, 2-(4-methylphenyl)hydrazide [ACD/Index Name]
2-Butyl-2-hydroxy-N'-(4-methylphenyl)hexanohydrazide
2-butyl-2-hydroxy-N-[(4-methylphenyl)amino]hexanamide
2-BUTYL-2-HYDROXY-N`-(4-METHYLPHENYL)HEXANEHYDRAZIDE
6361-97-3 [RN]
Hexanohydrazide, 2-butyl-2-hydroxy-N'-(4-methylphenyl)-
Hexanoic acid, 2-hydroxy-2-butyl-, 4-methylphenylhydrazide

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

A1219/0056188 [DBID]
ZINC02274459 [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: 395.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 193.2±27.9 °C
Index of Refraction: 1.544
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 602.09
ACD/KOC (pH 5.5): 3396.74
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 603.16
ACD/KOC (pH 7.4): 3402.75
Polar Surface Area: 61 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 277.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.87E-011  (Modified Grain method)
    Subcooled liquid VP: 4.38E-009 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):  2.209
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4776.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -8.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6959
   Biowin2 (Non-Linear Model)     :   0.8018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8627  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0915
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8903
 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):  5.84E-007 Pa (4.38E-009 mm Hg)
  Log Koa (Koawin est  ): 13.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14 
       Octanol/air (Koa) model:  3.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4877 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  692.9
      Log Koc:  2.841 

 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 = 2.716 (BCF = 520.3)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.339E+007  hours   (9.747E+005 days)
    Half-Life from Model Lake : 2.552E+008  hours   (1.063E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.109           3.54         1000       
   Water     17.4            360          1000       
   Soil      76.7            720          1000       
   Sediment  5.83            3.24e+003    0          
     Persistence Time: 674 hr

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