ChemSpider 2D Image | 3-(2-Furyl)-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-4-methylpentanamide | C22H37NO3

3-(2-Furyl)-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-4-methylpentanamide

  • Molecular FormulaC22H37NO3
  • Average mass363.534 Da
  • Monoisotopic mass363.277344 Da
  • ChemSpider ID3779640

More details:

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

2-Furanpropanamide, β-(1-methylethyl)-N-[2-[tetrahydro-2,2-dimethyl-4-(1-methylethyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
3-(2-Furyl)-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-4-methylpentanamid [German] [ACD/IUPAC Name]
3-(2-Furyl)-N-[2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-4-methylpentanamide [ACD/IUPAC Name]
3-(2-Furyl)-N-[2-(4-isopropyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)éthyl]-4-méthylpentanamide [French] [ACD/IUPAC Name]
(3S)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-(furan-2-yl)-4-methylpentanamide
(3S)-N-{2-[(4R)-2,2-dimethyl-4-(propan-2-yl)tetrahydro-2H-pyran-4-yl]ethyl}-3-(furan-2-yl)-4-methylpentanamide
858751-13-0 [RN]
AC1NE6N2
AGN-PC-0K980K
MCULE-2955230148
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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: 471.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 239.0±23.2 °C
    Index of Refraction: 1.475
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2073.42
    ACD/KOC (pH 5.5): 8235.32
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2073.42
    ACD/KOC (pH 7.4): 8235.33
    Polar Surface Area: 51 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 373.6±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-009  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  0.0437
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.356E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -8.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1241
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8338  (months      )
   Biowin4 (Primary Survey Model) :   3.1435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0174
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1164
 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):  4.99E-005 Pa (3.74E-007 mm Hg)
  Log Koa (Koawin est  ): 14.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0602 
       Octanol/air (Koa) model:  77.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3189 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.667E+004
      Log Koc:  4.885 

 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 = 3.871 (BCF = 7427)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.644E+007  hours   (6.85E+005 days)
    Half-Life from Model Lake : 1.794E+008  hours   (7.473E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.000704        1.84         1000       
   Water     2.57            1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 5.06e+003 hr

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