ChemSpider 2D Image | N-[4-({2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}carbonyl)phenyl]-3-methylbenzamide | C27H29N3O4

N-[4-({2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}carbonyl)phenyl]-3-methylbenzamide

  • Molecular FormulaC27H29N3O4
  • Average mass459.537 Da
  • Monoisotopic mass459.215820 Da
  • ChemSpider ID2770068

More details:

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

Benzoic acid, 4-[(3-methylbenzoyl)amino]-, 2-[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]hydrazide [ACD/Index Name]
N-[4-({2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}carbonyl)phenyl]-3-methylbenzamid [German] [ACD/IUPAC Name]
N-[4-({2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}carbonyl)phenyl]-3-methylbenzamide [ACD/IUPAC Name]
N-[4-({2-[2-(2-Isopropyl-5-méthylphénoxy)acétyl]hydrazino}carbonyl)phényl]-3-méthylbenzamide [French] [ACD/IUPAC Name]
2-[5-methyl-2-(methylethyl)phenoxy]-N-({4-[(3-methylphenyl)carbonylamino]phenyl}carbonylamino)acetamide
3-methyl-N-[4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
3-methyl-N-{4-[(2-{[5-methyl-2-(propan-2-yl)phenoxy]acetyl}hydrazinyl)carbonyl]phenyl}benzamide
443640-33-3 [RN]
MFCD03168206
N-(4-{N'-[2-(2-Isopropyl-5-methyl-phenoxy)-acetyl]-hydrazinocarbonyl}-phenyl)-3-methyl-benzamide
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 648.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 346.0±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 132.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 564.02
    ACD/KOC (pH 5.5): 3243.20
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 563.01
    ACD/KOC (pH 7.4): 3237.40
    Polar Surface Area: 97 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 382.1±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  752.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-018  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  0.03834
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.391E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -16.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0348
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8467  (months      )
   Biowin4 (Primary Survey Model) :   3.2617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4923
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5616
 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):  8.31E-013 Pa (6.23E-015 mm Hg)
  Log Koa (Koawin est  ): 21.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+006 
       Octanol/air (Koa) model:  1.53E+009 
   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 =  98.8727 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 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    :  4.151E+004
      Log Koc:  4.618 

 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 = 3.384 (BCF = 2419)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.605E+015  hours   (6.687E+013 days)
    Half-Life from Model Lake : 1.751E+016  hours   (7.295E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00105         2.6          1000       
   Water     4.94            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.5            1.3e+004     0          
     Persistence Time: 3.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement