ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)nonanamide | C18H29NO

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

  • Molecular FormulaC18H29NO
  • Average mass275.429 Da
  • Monoisotopic mass275.224915 Da
  • ChemSpider ID1381671

More details:






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

N-(2-Ethyl-6-methylphenyl)nonanamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)nonanamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)nonanamide [French] [ACD/IUPAC Name]
Nonanamide, N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
141993-73-9 [RN]
445288-61-9 [RN]
AC1LX6P9
AGN-PC-0K8T1F
AKOS003285743
MCULE-2857119860
More...

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

AK-968/15359112 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 410.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 253.6±7.8 °C
Index of Refraction: 1.520
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24926.86
ACD/KOC (pH 5.5): 48831.03
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24931.62
ACD/KOC (pH 7.4): 48840.36
Polar Surface Area: 29 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 287.2±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-008  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.9152
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.643E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -5.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0443
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3765
   Biowin6 (MITI Non-Linear Model):   0.2785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8066
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 10.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  0.00828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  0.398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0914 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.531E+004
      Log Koc:  4.185 

 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 = 2.149 (BCF = 141.1)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+004  hours   (558.5 days)
    Half-Life from Model Lake : 1.464E+005  hours   (6099 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.156           8            1000       
   Water     10.5            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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