ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-(2-octanyl)acetamide | C18H29NO3

2-(3,4-Dimethoxyphenyl)-N-(2-octanyl)acetamide

  • Molecular FormulaC18H29NO3
  • Average mass307.428 Da
  • Monoisotopic mass307.214752 Da
  • ChemSpider ID3861684

More details:

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

2-(3,4-Dimethoxyphenyl)-N-(2-octanyl)acetamid [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-(2-octanyl)acetamide [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-(2-octanyl)acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 3,4-dimethoxy-N-(1-methylheptyl)- [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-N-(1-methylheptyl)acetamide
2-(3,4-Dimethoxy-phenyl)-N-(1-methyl-heptyl)-acetamide
2-(3,4-dimethoxyphenyl)-N-(methylheptyl)acetamide
2-(3,4-dimethoxyphenyl)-N-(octan-2-yl)acetamide
2-(3,4-dimethoxyphenyl)-N-octan-2-ylacetamide
724734-56-9 [RN]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 465.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.5±25.9 °C
    Index of Refraction: 1.494
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 571.77
    ACD/KOC (pH 5.5): 3275.06
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 571.77
    ACD/KOC (pH 7.4): 3275.06
    Polar Surface Area: 48 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 308.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-008  (Modified Grain method)
    Subcooled liquid VP: 9.16E-007 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):  4.091
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -8.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2383
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9644  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4816
   Biowin6 (MITI Non-Linear Model):   0.3877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4558
 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):  0.000122 Pa (9.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  1.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9998 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.092E+004
      Log Koc:  4.038 

 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 = 2.396 (BCF = 248.9)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+007  hours   (8.487E+005 days)
    Half-Life from Model Lake : 2.222E+008  hours   (9.259E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000783        3.61         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.71            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement