ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-2-(2-isopropyl-4-phenyltetrahydro-2H-pyran-4-yl)ethanamine | C25H35NO3

N-(3,4-Dimethoxybenzyl)-2-(2-isopropyl-4-phenyltetrahydro-2H-pyran-4-yl)ethanamine

  • Molecular FormulaC25H35NO3
  • Average mass397.550 Da
  • Monoisotopic mass397.261688 Da
  • ChemSpider ID3503248

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

2H-Pyran-4-ethanamine, N-[(3,4-dimethoxyphenyl)methyl]tetrahydro-2-(1-methylethyl)-4-phenyl- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-2-(2-isopropyl-4-phenyltetrahydro-2H-pyran-4-yl)ethanamin [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-2-(2-isopropyl-4-phenyltetrahydro-2H-pyran-4-yl)ethanamine [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-2-(2-isopropyl-4-phényltétrahydro-2H-pyran-4-yl)éthanamine [French] [ACD/IUPAC Name]
672895-87-3 [RN]
AC1N8LAM
AGN-PC-0L8QU8
AKOS001695175
MCULE-3194592870
MolPort-000-736-680
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0050190 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 507.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 226.0±18.2 °C
    Index of Refraction: 1.528
    Molar Refractivity: 118.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 5.26
    ACD/KOC (pH 5.5): 16.19
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 99.07
    ACD/KOC (pH 7.4): 304.92
    Polar Surface Area: 40 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 383.8±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.5E-007 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):  0.4547
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.106E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -10.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5727
   Biowin2 (Non-Linear Model)     :   0.4052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0300  (months      )
   Biowin4 (Primary Survey Model) :   3.3134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1537
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5274
 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):  2E-005 Pa (1.5E-007 mm Hg)
  Log Koa (Koawin est  ): 15.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  1.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.844 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.0254 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.036E+005
      Log Koc:  5.309 

 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 = 3.674 (BCF = 4723)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.905E+008  hours   (2.044E+007 days)
    Half-Life from Model Lake : 5.351E+009  hours   (2.23E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       5.96e-005       1.52         1000       
   Water     3.36            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  40              1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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