ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-heptylacetamide | C17H27NO3

2-(3,4-Dimethoxyphenyl)-N-heptylacetamide

  • Molecular FormulaC17H27NO3
  • Average mass293.401 Da
  • Monoisotopic mass293.199097 Da
  • ChemSpider ID3497638

More details:

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

2-(3,4-Dimethoxyphenyl)-N-heptylacetamid [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-heptylacetamide [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-heptylacétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-heptyl-3,4-dimethoxy- [ACD/Index Name]
2-(3,4-Dimethoxy-phenyl)-N-heptyl-acetamide
405899-87-8 [RN]
MFCD01196178

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 459.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.6±25.9 °C
    Index of Refraction: 1.496
    Molar Refractivity: 85.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 408.91
    ACD/KOC (pH 5.5): 2576.37
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 408.91
    ACD/KOC (pH 7.4): 2576.37
    Polar Surface Area: 48 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 291.7±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  11.23
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -8.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2449
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6230
   Biowin6 (MITI Non-Linear Model):   0.6124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1843
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7592 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6740
      Log Koc:  3.829 

 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 = 2.074 (BCF = 118.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.639E+007  hours   (1.1E+006 days)
    Half-Life from Model Lake : 2.879E+008  hours   (1.2E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000529        3.9          1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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