ChemSpider 2D Image | N'-[(2-Isopropyl-5-methylphenoxy)acetyl]-2-methylbenzohydrazide | C20H24N2O3

N'-[(2-Isopropyl-5-methylphenoxy)acetyl]-2-methylbenzohydrazide

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID676096

More details:






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

Benzoic acid, 2-methyl-, 2-[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]hydrazide [ACD/Index Name]
N'-[(2-Isopropyl-5-methylphenoxy)acetyl]-2-methylbenzohydrazid [German] [ACD/IUPAC Name]
N'-[(2-Isopropyl-5-methylphenoxy)acetyl]-2-methylbenzohydrazide [ACD/IUPAC Name]
N'-[2-(2-Isopropyl-5-méthylphénoxy)acétyl]-2-méthylbenzohydrazide [French] [ACD/IUPAC Name]
2-[5-methyl-2-(methylethyl)phenoxy]-N-[(2-methylphenyl)carbonylamino]acetamide
2-methyl-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]benzohydrazide
2-methyl-N'-{[5-methyl-2-(propan-2-yl)phenoxy]acetyl}benzohydrazide
2-methyl-N'-{2-[5-methyl-2-(propan-2-yl)phenoxy]acetyl}benzohydrazide
301224-87-3 [RN]
AC1LGLKO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11164132 [DBID]
ZINC00258437 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.4±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.08
ACD/KOC (pH 5.5): 1516.82
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 194.83
ACD/KOC (pH 7.4): 1514.94
Polar Surface Area: 67 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 303.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-012  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  3.565
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.385E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -9.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8814
   Biowin2 (Non-Linear Model)     :   0.8961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1642  (months      )
   Biowin4 (Primary Survey Model) :   3.2281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2974
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6120
 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):  1.01E-007 Pa (7.59E-010 mm Hg)
  Log Koa (Koawin est  ): 13.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.6 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0152 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.931E+004
      Log Koc:  4.286 

 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 = 2.273 (BCF = 187.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.131E+008  hours   (1.305E+007 days)
    Half-Life from Model Lake : 3.416E+009  hours   (1.423E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0209          2.85         1000       
   Water     10              1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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