ChemSpider 2D Image | N'-[3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propanoyl]benzohydrazide | C24H32N2O3

N'-[3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propanoyl]benzohydrazide

  • Molecular FormulaC24H32N2O3
  • Average mass396.522 Da
  • Monoisotopic mass396.241302 Da
  • ChemSpider ID1143447

More details:






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

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-benzoylhydrazide [ACD/Index Name]
N'-[3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propanoyl]benzohydrazide
N'-{3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoyl}benzohydrazid [German] [ACD/IUPAC Name]
N'-{3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoyl}benzohydrazide [ACD/IUPAC Name]
N'-{3-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]propanoyl}benzohydrazide [French] [ACD/IUPAC Name]

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

BIM-0030290.P001 [DBID]
CBMicro_030233 [DBID]
CDS1_004569 [DBID]
DivK1c_005609 [DBID]
ZINC01210955 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 559.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 292.3±27.9 °C
Index of Refraction: 1.555
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2312.13
ACD/KOC (pH 5.5): 8903.38
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2310.81
ACD/KOC (pH 7.4): 8898.30
Polar Surface Area: 78 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 361.2±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-015  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.6506
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -12.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4895
   Biowin2 (Non-Linear Model)     :   0.0582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9022  (months      )
   Biowin4 (Primary Survey Model) :   2.9448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7747
 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):  3.09E-010 Pa (2.32E-012 mm Hg)
  Log Koa (Koawin est  ): 17.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+003 
       Octanol/air (Koa) model:  1.7E+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 =  34.6151 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.406E+005
      Log Koc:  5.733 

 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 = 2.704 (BCF = 505.6)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.303E+011  hours   (1.376E+010 days)
    Half-Life from Model Lake : 3.603E+012  hours   (1.501E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.00886         7.42         1000       
   Water     6.32            1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  19.3            1.3e+004     0          
     Persistence Time: 3.38e+003 hr




                    

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