ChemSpider 2D Image | N-(2-Furylmethyl)-N-{2-[2-isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]ethyl}propanamide | C25H35NO4

N-(2-Furylmethyl)-N-{2-[2-isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]ethyl}propanamide

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID4320623

More details:

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

N-(2-Furylmethyl)-N-{2-[2-isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]ethyl}propanamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-N-{2-[2-isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]ethyl}propanamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-N-{2-[2-isopropyl-4-(2-méthoxyphényl)tétrahydro-2H-pyran-4-yl]éthyl}propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(2-furanylmethyl)-N-[2-[tetrahydro-4-(2-methoxyphenyl)-2-(1-methylethyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
896850-35-4 [RN]
N-(furan-2-ylmethyl)-N-[2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethyl]propanamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 548.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.5±30.1 °C
    Index of Refraction: 1.520
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5535.44
    ACD/KOC (pH 5.5): 16631.83
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5535.45
    ACD/KOC (pH 7.4): 16631.85
    Polar Surface Area: 52 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 387.7±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-010  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.03663
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.571E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -11.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3614
   Biowin2 (Non-Linear Model)     :   0.0441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9521  (months      )
   Biowin4 (Primary Survey Model) :   3.3704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0454
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5474
 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):  4.69E-006 Pa (3.52E-008 mm Hg)
  Log Koa (Koawin est  ): 16.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.639 
       Octanol/air (Koa) model:  1.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.5133 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.286E+005
      Log Koc:  5.359 

 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 = 3.662 (BCF = 4593)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.882E+009  hours   (2.868E+008 days)
    Half-Life from Model Lake : 7.508E+010  hours   (3.128E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       1.84e-005       1.38         1000       
   Water     3.39            1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  39.7            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

    Click to predict properties on the Chemicalize site


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