ChemSpider 2D Image | N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-N-(2-furylmethyl)acetamide | C20H33NO3

N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-N-(2-furylmethyl)acetamide

  • Molecular FormulaC20H33NO3
  • Average mass335.481 Da
  • Monoisotopic mass335.246033 Da
  • ChemSpider ID2924471

More details:

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

Acetamide, N-(2-furanylmethyl)-N-[4-methyl-3-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)pentyl]- [ACD/Index Name]
N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-N-(2-furylmethyl)acetamid [German] [ACD/IUPAC Name]
N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-N-(2-furylmethyl)acetamide [ACD/IUPAC Name]
N-[3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-4-méthylpentyl]-N-(2-furylméthyl)acétamide [French] [ACD/IUPAC Name]
858754-85-5 [RN]
AC1MW1IZ
AGN-PC-0K8U74
MCULE-2976255329
MolPort-002-518-458
N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-N-(furan-2-ylmethyl)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 442.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.3±23.2 °C
    Index of Refraction: 1.485
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1038.64
    ACD/KOC (pH 5.5): 5020.96
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1038.64
    ACD/KOC (pH 7.4): 5020.96
    Polar Surface Area: 43 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 335.3±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-007  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  0.6206
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.461E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -8.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2667
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1828  (months      )
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0501
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6151
 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):  0.000879 Pa (6.59E-006 mm Hg)
  Log Koa (Koawin est  ): 13.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  5.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6335 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.989E+004
      Log Koc:  4.299 

 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 = 2.985 (BCF = 965)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.684E+007  hours   (7.015E+005 days)
    Half-Life from Model Lake : 1.837E+008  hours   (7.652E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.000301        1.69         1000       
   Water     6.93            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  13.3            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

    Click to predict properties on the Chemicalize site


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