ChemSpider 2D Image | 4-({[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]amino}methyl)-N,N-dimethylaniline | C22H38N2O

4-({[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]amino}methyl)-N,N-dimethylaniline

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID3057306

More details:

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

2H-Pyran-4-propanamine, N-[[4-(dimethylamino)phenyl]methyl]tetrahydro-2,2-dimethyl-γ-(1-methylethyl)- [ACD/Index Name]
4-({[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]amino}methyl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-({[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]amino}methyl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-({[3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-4-méthylpentyl]amino}méthyl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-[[[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]amino]methyl]-N,N-dimethylaniline
896826-26-9 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 447.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.3±21.8 °C
    Index of Refraction: 1.513
    Molar Refractivity: 108.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 3.71
    ACD/KOC (pH 5.5): 11.62
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 12.72
    ACD/KOC (pH 7.4): 39.84
    Polar Surface Area: 25 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 361.9±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-007  (Modified Grain method)
    Subcooled liquid VP: 7.62E-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):  0.5992
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.653E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -7.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0002
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9822  (months      )
   Biowin4 (Primary Survey Model) :   2.9398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2526
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1198
 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):  0.00102 Pa (7.62E-006 mm Hg)
  Log Koa (Koawin est  ): 13.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  15.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0964 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.2553 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.663 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.24E+004
      Log Koc:  4.350 

 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 = 3.847 (BCF = 7033)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.482E+006  hours   (1.451E+005 days)
    Half-Life from Model Lake : 3.799E+007  hours   (1.583E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.000871        0.822        1000       
   Water     2.68            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 4.91e+003 hr

    Click to predict properties on the Chemicalize site


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