ChemSpider 2D Image | N-(2-Furylmethyl)-2-[2-isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]ethanamine | C22H31NO3

N-(2-Furylmethyl)-2-[2-isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]ethanamine

  • Molecular FormulaC22H31NO3
  • Average mass357.486 Da
  • Monoisotopic mass357.230408 Da
  • ChemSpider ID3532690

More details:






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

2H-Pyran-4-ethanamine, N-(2-furanylmethyl)tetrahydro-4-(2-methoxyphenyl)-2-(1-methylethyl)- [ACD/Index Name]
N-(2-Furylmethyl)-2-[2-isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]ethanamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-[2-isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]ethanamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-[2-isopropyl-4-(2-méthoxyphényl)tétrahydro-2H-pyran-4-yl]éthanamine [French] [ACD/IUPAC Name]
(FURAN-2-YLMETHYL)({2-[2-ISOPROPYL-4-(2-METHOXYPHENYL)OXAN-4-YL]ETHYL})AMINE
[(FURAN-2-YL)METHYL]({2-[4-(2-METHOXYPHENYL)-2-(PROPAN-2-YL)OXAN-4-YL]ETHYL})AMINE
858741-25-0 [RN]
AC1N7IL8
AGN-PC-0L994B
AKOS001874281
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 469.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 237.7±27.3 °C
    Index of Refraction: 1.518
    Molar Refractivity: 103.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 4.12
    ACD/KOC (pH 5.5): 14.52
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 125.81
    ACD/KOC (pH 7.4): 443.56
    Polar Surface Area: 44 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 342.6±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) =  5.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  426.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  163.03  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.97E-008  (Modified Grain method)
        Subcooled liquid VP: 1.83E-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):  1.173
           log Kow used: 5.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.0258 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.01E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.795E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.49  (KowWin est)
      Log Kaw used:  -8.785  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.275
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3318
       Biowin2 (Non-Linear Model)     :   0.0206
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1547  (months      )
       Biowin4 (Primary Survey Model) :   3.2892  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0690
       Biowin6 (MITI Non-Linear Model):   0.0127
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7486
     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):  0.000244 Pa (1.83E-006 mm Hg)
      Log Koa (Koawin est  ): 14.275
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0123 
           Octanol/air (Koa) model:  46.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.308 
           Mackay model           :  0.496 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 244.1130 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.526 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.551E+005
          Log Koc:  5.191 
    
     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 = 3.525 (BCF = 3346)
           log Kow used: 5.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.761E+007  hours   (1.15E+006 days)
        Half-Life from Model Lake : 3.012E+008  hours   (1.255E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              88.15  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    87.41  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       0.000197        1.05         1000       
       Water     4.11            1.44e+003    1000       
       Soil      61.4            2.88e+003    1000       
       Sediment  34.5            1.3e+004     0          
         Persistence Time: 4.25e+003 hr
    
    
    
    
                        

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