ChemSpider 2D Image | 2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine | C15H23NO

2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID2152483

More details:

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

126317-99-5 [RN]
2-(2,2-dimethyl-4-phenyloxan-4-yl)ethan-1-amine
2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine
2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethanamin [German] [ACD/IUPAC Name]
2-(2,2-Dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethanamine [ACD/IUPAC Name]
2-(2,2-Diméthyl-4-phényltétrahydro-2H-pyran-4-yl)éthanamine [French] [ACD/IUPAC Name]
2-(2,2-Dimethyl-4-phenyl-tetrahydro-pyran-4-yl)-ethylamine
2H-Pyran-4-ethanamine, tetrahydro-2,2-dimethyl-4-phenyl- [ACD/Index Name]
[126317-99-5] [RN]
tetrahydro-2,2-dimethyl-4-phenyl-2H-Pyran-4-ethanamine

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

MFCD01002968 [DBID]
BAS 01312627 [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: 333.6±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 144.6±14.2 °C
    Index of Refraction: 1.506
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.38
    Polar Surface Area: 35 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 239.8±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00052 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):  366.2
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  594.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-009  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.083E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -6.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2032
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3878
   Biowin6 (MITI Non-Linear Model):   0.1685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6385
 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):  0.0693 Pa (0.00052 mm Hg)
  Log Koa (Koawin est  ): 10.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-005 
       Octanol/air (Koa) model:  0.00535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00156 
       Mackay model           :  0.00345 
       Octanol/air (Koa) model:  0.3 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3944 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3398
      Log Koc:  3.531 

 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 = 1.923 (BCF = 83.81)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.095E+005  hours   (1.289E+004 days)
    Half-Life from Model Lake : 3.376E+006  hours   (1.407E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0194          4.81         1000       
   Water     12.4            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.725           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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