ChemSpider 2D Image | N-[3-(2-Furyl)-3-phenylpropyl]-2,2-dimethyltetrahydro-2H-pyran-4-amine | C20H27NO2

N-[3-(2-Furyl)-3-phenylpropyl]-2,2-dimethyltetrahydro-2H-pyran-4-amine

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID3419308

More details:






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

2H-Pyran-4-amine, N-[3-(2-furanyl)-3-phenylpropyl]tetrahydro-2,2-dimethyl- [ACD/Index Name]
N-[3-(2-Furyl)-3-phenylpropyl]-2,2-dimethyltetrahydro-2H-pyran-4-amin [German] [ACD/IUPAC Name]
N-[3-(2-Furyl)-3-phenylpropyl]-2,2-dimethyltetrahydro-2H-pyran-4-amine [ACD/IUPAC Name]
N-[3-(2-Furyl)-3-phénylpropyl]-2,2-diméthyltétrahydro-2H-pyran-4-amine [French] [ACD/IUPAC Name]
(2,2-dimethyltetrahydropyran-4-yl)-[3-(2-furyl)-3-phenyl-propyl]amine
374914-19-9 [RN]
N-[3-(furan-2-yl)-3-phenylpropyl]-2,2-dimethyloxan-4-amine

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 418.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 207.1±28.7 °C
    Index of Refraction: 1.552
    Molar Refractivity: 93.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.10
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 4.64
    ACD/KOC (pH 7.4): 25.82
    Polar Surface Area: 34 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 41.9±5.0 dyne/cm
    Molar Volume: 292.6±5.0 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) =  4.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  391.65  (Adapted Stein & Brown method)
        Melting Pt (deg C):  140.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.12E-007  (Modified Grain method)
        Subcooled liquid VP: 1.33E-005 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):  6.628
           log Kow used: 4.91 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  25.831 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.11E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.675E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.91  (KowWin est)
      Log Kaw used:  -7.680  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.590
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4036
       Biowin2 (Non-Linear Model)     :   0.0427
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2573  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2120  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1093
       Biowin6 (MITI Non-Linear Model):   0.0216
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6325
     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):  0.00177 Pa (1.33E-005 mm Hg)
      Log Koa (Koawin est  ): 12.590
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00169 
           Octanol/air (Koa) model:  0.955 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0576 
           Mackay model           :  0.119 
           Octanol/air (Koa) model:  0.987 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 221.4914 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.579 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.081E+005
          Log Koc:  5.034 
    
     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 = 3.084 (BCF = 1214)
           log Kow used: 4.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.028E+006  hours   (8.452E+004 days)
        Half-Life from Model Lake : 2.213E+007  hours   (9.22E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              74.65  percent
        Total biodegradation:        0.66  percent
        Total sludge adsorption:    73.99  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       0.00315         1.16         1000       
       Water     8.87            900          1000       
       Soil      74.5            1.8e+003     1000       
       Sediment  16.7            8.1e+003     0          
         Persistence Time: 2.08e+003 hr
    
    
    
    
                        

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