ChemSpider 2D Image | N-(2-Furylmethyl)-2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethanamine | C17H29NO2

N-(2-Furylmethyl)-2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethanamine

  • Molecular FormulaC17H29NO2
  • Average mass279.418 Da
  • Monoisotopic mass279.219818 Da
  • ChemSpider ID4281961

More details:

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

2H-Pyran-4-ethanamine, N-(2-furanylmethyl)tetrahydro-2,2-dimethyl-4-(1-methylethyl)- [ACD/Index Name]
N-(2-Furylmethyl)-2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethanamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethanamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-(4-isopropyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)éthanamine [French] [ACD/IUPAC Name]
2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-(furan-2-ylmethyl)ethanamine
2-[(4R)-2,2-dimethyl-4-(propan-2-yl)tetrahydro-2H-pyran-4-yl]-N-(furan-2-ylmethyl)ethanamine
2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine
858767-03-0 [RN]
AC1NO3PB
AGN-PC-0K8WU5
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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: 349.1±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 164.9±20.9 °C
    Index of Refraction: 1.473
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.49
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 17.17
    ACD/KOC (pH 7.4): 106.61
    Polar Surface Area: 34 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 30.7±3.0 dyne/cm
    Molar Volume: 292.8±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000285 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):  17.85
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.310E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -6.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0531
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1732  (months      )
   Biowin4 (Primary Survey Model) :   3.1713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1288
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9982
 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):  0.038 Pa (0.000285 mm Hg)
  Log Koa (Koawin est  ): 10.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  0.0177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00284 
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1420 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00456 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.343E+004
      Log Koc:  4.128 

 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 = 2.875 (BCF = 749.2)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.613E+004  hours   (2755 days)
    Half-Life from Model Lake : 7.216E+005  hours   (3.007E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.021           1.26         1000       
   Water     9.92            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


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