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Search term: JMGDENXHPJPOIL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-(1-naphthyl)acetamide | C24H27NO2

N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-(1-naphthyl)acetamide

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID3144928

More details:

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

1-Naphthaleneacetamide, N-[2-[5-methyl-2-(1-methylethyl)phenoxy]ethyl]- [ACD/Index Name]
N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
N-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-2-(1-naphthyl)acetamide [ACD/IUPAC Name]
N-[2-(2-Isopropyl-5-méthylphénoxy)éthyl]-2-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
329919-75-7 [RN]
Acetamide, N-[2-(2-isopropyl-5-methylphenoxy)ethyl]-2-(naphthalen-1-yl)-
MFCD00361478
N-[2-(2-ISOPROPYL-5-METHYLPHENOXY)ETHYL]-2-(NAPHTHALEN-1-YL)ACETAMIDE
N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-2-naphthalen-1-ylacetamide
N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}-2-naphthylacetamide
More...

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

A0975/0045598 [DBID]
BIM-0008610.P001 [DBID]
CBMicro_008594 [DBID]
EU-0051145 [DBID]
ZINC03049688 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 590.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.0±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5182.37
ACD/KOC (pH 5.5): 15865.45
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5182.38
ACD/KOC (pH 7.4): 15865.45
Polar Surface Area: 38 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 330.1±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-011  (Modified Grain method)
    Subcooled liquid VP: 3.4E-009 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):  0.04612
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.238E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -10.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0815
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0634  (months      )
   Biowin4 (Primary Survey Model) :   3.4032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1164
   Biowin6 (MITI Non-Linear Model):   0.0408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1902
 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):  4.53E-007 Pa (3.4E-009 mm Hg)
  Log Koa (Koawin est  ): 15.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62 
       Octanol/air (Koa) model:  2.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2499 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.536E+005
      Log Koc:  5.979 

 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 = 3.861 (BCF = 7261)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.658E+008  hours   (1.941E+007 days)
    Half-Life from Model Lake : 5.081E+009  hours   (2.117E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00226         1.71         1000       
   Water     2.67            1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  47              1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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