ChemSpider 2D Image | N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-{2-[(3-nitrophenyl)amino]-2-oxoethoxy}benzamide | C27H29N3O6

N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-{2-[(3-nitrophenyl)amino]-2-oxoethoxy}benzamide

  • Molecular FormulaC27H29N3O6
  • Average mass491.536 Da
  • Monoisotopic mass491.205627 Da
  • ChemSpider ID2233631

More details:

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

Benzamide, N-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]-2-[2-[(3-nitrophenyl)amino]-2-oxoethoxy]- [ACD/Index Name]
N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-{2-[(3-nitrophenyl)amino]-2-oxoethoxy}benzamid [German] [ACD/IUPAC Name]
N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-{2-[(3-nitrophenyl)amino]-2-oxoethoxy}benzamide [ACD/IUPAC Name]
N-[2-(2-Isopropyl-5-méthylphénoxy)éthyl]-2-{2-[(3-nitrophényl)amino]-2-oxoéthoxy}benzamide [French] [ACD/IUPAC Name]
2-[2-(N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}carbamoyl)phenoxy]-N-(3-nitrophenyl)acetamide
N-[2-(2-ISOPROPYL-5-METHYLPHENOXY)ETHYL]-2-{[(3-NITROPHENYL)CARBAMOYL]METHOXY}BENZAMIDE
N-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}-2-{[(3-nitrophenyl)carbamoyl]methoxy}benzamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 745.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.7±3.0 kJ/mol
Flash Point: 404.7±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2745.89
ACD/KOC (pH 5.5): 10069.41
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2745.85
ACD/KOC (pH 7.4): 10069.28
Polar Surface Area: 122 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 394.3±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-017  (Modified Grain method)
    Subcooled liquid VP: 3.67E-014 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):  0.001347
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0087295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.027E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -15.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0020
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5690  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0229
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7417
 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):  4.89E-012 Pa (3.67E-014 mm Hg)
  Log Koa (Koawin est  ): 21.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13E+005 
       Octanol/air (Koa) model:  9.29E+008 
   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 = 120.8375 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 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    :  9.117E+004
      Log Koc:  4.960 

 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 = 4.160 (BCF = 1.444e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.834E+013  hours   (4.097E+012 days)
    Half-Life from Model Lake : 1.073E+015  hours   (4.47E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.000734        2.12         1000       
   Water     0.936           4.32e+003    1000       
   Soil      56              8.64e+003    1000       
   Sediment  43.1            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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