ChemSpider 2D Image | N-(2,6-Diisopropylphenyl)-4-{2-[(2,5-dimethylphenyl)amino]-2-oxoethoxy}benzamide | C29H34N2O3

N-(2,6-Diisopropylphenyl)-4-{2-[(2,5-dimethylphenyl)amino]-2-oxoethoxy}benzamide

  • Molecular FormulaC29H34N2O3
  • Average mass458.592 Da
  • Monoisotopic mass458.256958 Da
  • ChemSpider ID1314757

More details:

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

Benzamide, N-[2,6-bis(1-methylethyl)phenyl]-4-[2-[(2,5-dimethylphenyl)amino]-2-oxoethoxy]- [ACD/Index Name]
N-(2,6-Diisopropylphenyl)-4-{2-[(2,5-dimethylphenyl)amino]-2-oxoethoxy}benzamid [German] [ACD/IUPAC Name]
N-(2,6-Diisopropylphenyl)-4-{2-[(2,5-dimethylphenyl)amino]-2-oxoethoxy}benzamide [ACD/IUPAC Name]
N-(2,6-Diisopropylphényl)-4-{2-[(2,5-diméthylphényl)amino]-2-oxoéthoxy}benzamide [French] [ACD/IUPAC Name]
2-(4-{N-[2,6-bis(methylethyl)phenyl]carbamoyl}phenoxy)-N-(2,5-dimethylphenyl)acetamide
4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-N-[2,6-di(propan-2-yl)phenyl]benzamide
685562-95-2 [RN]

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

ZINC01916230 [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: 567.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.2±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 139.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14167.38
ACD/KOC (pH 5.5): 32589.32
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14167.98
ACD/KOC (pH 7.4): 32590.72
Polar Surface Area: 67 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 402.5±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-016  (Modified Grain method)
    Subcooled liquid VP: 8.8E-013 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):  0.01315
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2202e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.171E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -10.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3001
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7198  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0071
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2745
 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):  1.17E-010 Pa (8.8E-013 mm Hg)
  Log Koa (Koawin est  ): 16.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+004 
       Octanol/air (Koa) model:  1.36E+004 
   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 =  86.4131 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 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    :  6.021E+005
      Log Koc:  5.780 

 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 = 3.808 (BCF = 6429)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.006E+009  hours   (1.669E+008 days)
    Half-Life from Model Lake :  4.37E+010  hours   (1.821E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.0137          2.97         1000       
   Water     1.8             4.32e+003    1000       
   Soil      52.2            8.64e+003    1000       
   Sediment  46              3.89e+004    0          
     Persistence Time: 8.82e+003 hr

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