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Search term: MF = 'C_{25}H_{43}NO_{2}'
ChemSpider 2D Image | 2-[2-Ethyl-2-methyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]-N-(4-isopropoxybenzyl)ethanamine | C25H43NO2

2-[2-Ethyl-2-methyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]-N-(4-isopropoxybenzyl)ethanamine

  • Molecular FormulaC25H43NO2
  • Average mass389.614 Da
  • Monoisotopic mass389.329376 Da
  • ChemSpider ID2994001

More details:

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

2-[2-Ethyl-2-methyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]-N-(4-isopropoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
2-[2-Ethyl-2-methyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]-N-(4-isopropoxybenzyl)ethanamine [ACD/IUPAC Name]
2-[2-Éthyl-2-méthyl-4-(3-méthylbutyl)tétrahydro-2H-pyran-4-yl]-N-(4-isopropoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
2H-Pyran-4-ethanamine, 2-ethyltetrahydro-2-methyl-4-(3-methylbutyl)-N-[[4-(1-methylethoxy)phenyl]methyl]- [ACD/Index Name]
{2-[2-ETHYL-2-METHYL-4-(3-METHYLBUTYL)OXAN-4-YL]ETHYL}({[4-(PROPAN-2-YLOXY)PHENYL]METHYL})AMINE
{2-[2-ETHYL-2-METHYL-4-(3-METHYLBUTYL)OXAN-4-YL]ETHYL}[(4-ISOPROPOXYPHENYL)METHYL]AMINE
2-[2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
859140-55-9 [RN]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 471.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 218.4±11.2 °C
    Index of Refraction: 1.481
    Molar Refractivity: 119.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.99
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 66.64
    ACD/KOC (pH 5.5): 93.77
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 316.41
    ACD/KOC (pH 7.4): 445.22
    Polar Surface Area: 30 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 420.4±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.008955
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.217E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -6.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1326
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8716  (months      )
   Biowin4 (Primary Survey Model) :   3.0894  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1028
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1626
 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):  0.000193 Pa (1.45E-006 mm Hg)
  Log Koa (Koawin est  ): 14.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  91.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.359 
       Mackay model           :  0.554 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6592 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.287E+005
      Log Koc:  5.517 

 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 = 3.802 (BCF = 6344)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.193E+005  hours   (1.33E+004 days)
    Half-Life from Model Lake : 3.483E+006  hours   (1.451E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00749         1.75         1000       
   Water     1.28            1.44e+003    1000       
   Soil      37              2.88e+003    1000       
   Sediment  61.7            1.3e+004     0          
     Persistence Time: 5.44e+003 hr

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