ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-N-{2-[2-isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}acetamide | C26H43NO4

N-(3,4-Dimethoxybenzyl)-N-{2-[2-isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}acetamide

  • Molecular FormulaC26H43NO4
  • Average mass433.624 Da
  • Monoisotopic mass433.319214 Da
  • ChemSpider ID2972394

More details:

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

Acetamide, N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[tetrahydro-4-(3-methylbutyl)-2-(1-methylethyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-N-{2-[2-isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-N-{2-[2-isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}acetamide [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-N-{2-[2-isopropyl-4-(3-méthylbutyl)tétrahydro-2H-pyran-4-yl]éthyl}acétamide [French] [ACD/IUPAC Name]
859140-69-5 [RN]
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]acetamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 539.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.9±27.3 °C
    Index of Refraction: 1.492
    Molar Refractivity: 126.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 5.54
    ACD/BCF (pH 5.5): 9616.07
    ACD/KOC (pH 5.5): 24695.55
    ACD/LogD (pH 7.4): 5.54
    ACD/BCF (pH 7.4): 9616.07
    ACD/KOC (pH 7.4): 24695.57
    Polar Surface Area: 48 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 435.7±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-010  (Modified Grain method)
    Subcooled liquid VP: 3.71E-008 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):  0.01306
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -10.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4838
   Biowin2 (Non-Linear Model)     :   0.2472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8496  (months      )
   Biowin4 (Primary Survey Model) :   3.4186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1480
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3662
 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):  4.95E-006 Pa (3.71E-008 mm Hg)
  Log Koa (Koawin est  ): 16.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  1.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5479 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.683E+004
      Log Koc:  4.825 

 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 = 3.953 (BCF = 8970)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.094E+009  hours   (1.289E+008 days)
    Half-Life from Model Lake : 3.376E+010  hours   (1.407E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       3.44e-005       2.3          1000       
   Water     2.3             1.44e+003    1000       
   Soil      49.7            2.88e+003    1000       
   Sediment  48              1.3e+004     0          
     Persistence Time: 5.29e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement