ChemSpider 2D Image | N'-{[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]acetyl}benzohydrazide | C23H30N2O3

N'-{[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]acetyl}benzohydrazide

  • Molecular FormulaC23H30N2O3
  • Average mass382.496 Da
  • Monoisotopic mass382.225647 Da
  • ChemSpider ID998236

More details:

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

Benzoic acid, 2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetyl]hydrazide [ACD/Index Name]
N'-{[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]acetyl}benzohydrazid [German] [ACD/IUPAC Name]
N'-{[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]acetyl}benzohydrazide [ACD/IUPAC Name]
N'-{2-[4-(2,4,4-Triméthyl-2-pentanyl)phénoxy]acétyl}benzohydrazide [French] [ACD/IUPAC Name]
N'-{2-[4-(2,4,4-Trimethylpentan-2-yl)phenoxy]acetyl}benzohydrazide
N-(phenylcarbonylamino)-2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetamide
N'-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]benzohydrazide
N'-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetyl}benzohydrazide

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

ZINC00939556 [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: 575.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 302.0±30.1 °C
Index of Refraction: 1.542
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 655.56
ACD/KOC (pH 5.5): 3611.87
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 654.89
ACD/KOC (pH 7.4): 3608.15
Polar Surface Area: 67 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 353.4±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.04298
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -9.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4576
   Biowin2 (Non-Linear Model)     :   0.1392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8935  (months      )
   Biowin4 (Primary Survey Model) :   3.0710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2935
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6409
 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):  3.33E-008 Pa (2.5E-010 mm Hg)
  Log Koa (Koawin est  ): 15.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90 
       Octanol/air (Koa) model:  331 
   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 =  45.0976 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.846 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    :  8.254E+004
      Log Koc:  4.917 

 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 = 3.773 (BCF = 5926)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.787E+007  hours   (4.078E+006 days)
    Half-Life from Model Lake : 1.068E+009  hours   (4.449E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0432          5.69         1000       
   Water     3.42            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  50.7            1.3e+004     0          
     Persistence Time: 3.92e+003 hr

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