ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)octanamide | C17H27NO

N-(2-Ethyl-6-methylphenyl)octanamide

  • Molecular FormulaC17H27NO
  • Average mass261.402 Da
  • Monoisotopic mass261.209259 Da
  • ChemSpider ID1381681

More details:






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

N-(2-Ethyl-6-methylphenyl)octanamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)octanamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)octanamide [French] [ACD/IUPAC Name]
Octanamide, N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
438528-73-5 [RN]
AC1LX6QC
AGN-PC-0K8T1P
AKOS003287112
Benzoic acid, 4-(aminomethyl)- (9CI)
MCULE-8115042410
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15359413 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 397.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 244.2±7.0 °C
Index of Refraction: 1.523
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7917.09
ACD/KOC (pH 5.5): 21486.20
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7918.62
ACD/KOC (pH 7.4): 21490.37
Polar Surface Area: 29 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 270.6±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-007  (Modified Grain method)
    Subcooled liquid VP: 4.65E-006 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):  2.886
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.574E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -5.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0510
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3688
   Biowin6 (MITI Non-Linear Model):   0.2736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8326
 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):  0.00062 Pa (4.65E-006 mm Hg)
  Log Koa (Koawin est  ): 10.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00484 
       Octanol/air (Koa) model:  0.00356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6784 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8300
      Log Koc:  3.919 

 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 = 2.771 (BCF = 590.5)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.734E+004  hours   (722.5 days)
    Half-Life from Model Lake : 1.893E+005  hours   (7887 days)

 Removal In Wastewater Treatment:
    Total removal:              56.56  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.168           8.37         1000       
   Water     12.9            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  9.9             8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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