ChemSpider 2D Image | N-(4-Isopropoxybenzyl)-2-[2-isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethanamine | C27H39NO2

N-(4-Isopropoxybenzyl)-2-[2-isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethanamine

  • Molecular FormulaC27H39NO2
  • Average mass409.604 Da
  • Monoisotopic mass409.298065 Da
  • ChemSpider ID2938028

More details:

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

2H-Pyran-4-ethanamine, tetrahydro-N-[[4-(1-methylethoxy)phenyl]methyl]-2-(1-methylethyl)-4-(4-methylphenyl)- [ACD/Index Name]
N-(4-Isopropoxybenzyl)-2-[2-isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethanamin [German] [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-2-[2-isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethanamine [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-2-[2-isopropyl-4-(4-méthylphényl)tétrahydro-2H-pyran-4-yl]éthanamine [French] [ACD/IUPAC Name]
[(4-ISOPROPOXYPHENYL)METHYL]({2-[2-ISOPROPYL-4-(4-METHYLPHENYL)OXAN-4-YL]ETHYL})AMINE
{2-[4-(4-METHYLPHENYL)-2-(PROPAN-2-YL)OXAN-4-YL]ETHYL}({[4-(PROPAN-2-YLOXY)PHENYL]METHYL})AMINE
2-[4-(4-methylphenyl)-2-propan-2-yloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
672271-55-5 [RN]
AC1MVEDY
AGN-PC-0KYX6F
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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: 520.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 234.4±16.8 °C
    Index of Refraction: 1.526
    Molar Refractivity: 125.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.46
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 33.28
    ACD/KOC (pH 5.5): 57.05
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 158.04
    ACD/KOC (pH 7.4): 270.88
    Polar Surface Area: 30 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 409.5±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.009274
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -8.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3617
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9647  (months      )
   Biowin4 (Primary Survey Model) :   3.1454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0866
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4612
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 16.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  2.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.4593 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.294E+006
      Log Koc:  6.112 

 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 = 4.025 (BCF = 1.06e+004)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+007  hours   (6.314E+005 days)
    Half-Life from Model Lake : 1.653E+008  hours   (6.888E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00162         1.59         1000       
   Water     1.21            1.44e+003    1000       
   Soil      41.1            2.88e+003    1000       
   Sediment  57.7            1.3e+004     0          
     Persistence Time: 6.01e+003 hr

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