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ChemSpider 2D Image | N-(2,6-Diisopropylphenyl)-2-(1-naphthyloxy)acetamide | C24H27NO2

N-(2,6-Diisopropylphenyl)-2-(1-naphthyloxy)acetamide

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID1079398

More details:






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

Acetamide, N-[2,6-bis(1-methylethyl)phenyl]-2-(1-naphthalenyloxy)- [ACD/Index Name]
N-(2,6-Diisopropylphenyl)-2-(1-naphthyloxy)acetamid [German] [ACD/IUPAC Name]
N-(2,6-Diisopropylphenyl)-2-(1-naphthyloxy)acetamide [ACD/IUPAC Name]
N-(2,6-Diisopropylphényl)-2-(1-naphtyloxy)acétamide [French] [ACD/IUPAC Name]
329704-89-4 [RN]
AC1LPG25
AGN-PC-0K33EA
AKOS024300108
MCULE-1919715664
MolPort-002-346-295
More...

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

AO-548/12510232 [DBID]
ZINC01107985 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 542.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.9±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22549.85
ACD/KOC (pH 5.5): 45451.87
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22552.35
ACD/KOC (pH 7.4): 45456.91
Polar Surface Area: 38 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 325.2±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-011  (Modified Grain method)
    Subcooled liquid VP: 5.13E-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):  0.05965
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.863E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -8.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0269
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1383  (months      )
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0723
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9631
 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):  6.84E-007 Pa (5.13E-009 mm Hg)
  Log Koa (Koawin est  ): 14.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39 
       Octanol/air (Koa) model:  53.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.8026 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.941E+005
      Log Koc:  5.288 

 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 = 3.760 (BCF = 5758)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.595E+007  hours   (6.645E+005 days)
    Half-Life from Model Lake :  1.74E+008  hours   (7.249E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0114          1.13         1000       
   Water     3.62            1.44e+003    1000       
   Soil      44.4            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 3.71e+003 hr




                    

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