ChemSpider 2D Image | 2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)ethanamine | C20H33NO2

2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)ethanamine

  • Molecular FormulaC20H33NO2
  • Average mass319.482 Da
  • Monoisotopic mass319.251129 Da
  • ChemSpider ID2580318

More details:

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

2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(4-methoxybenzyl)ethanamine [ACD/IUPAC Name]
2-(4-Isopropyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)-N-(4-méthoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
2H-Pyran-4-ethanamine, tetrahydro-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(1-methylethyl)- [ACD/Index Name]
[2-(4-Isopropyl-2,2-dimethyl-tetrahydro-pyran-4-yl)-ethyl]-(4-methoxy-benzyl)-amine
2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
2-[2,2-dimethyl-4-(propan-2-yl)tetrahydro-2H-pyran-4-yl]-N-(4-methoxybenzyl)ethanamine
896815-33-1 [RN]

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

A4016/0171266 [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: 407.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 183.0±11.2 °C
Index of Refraction: 1.489
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 6.65
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 6.90
ACD/KOC (pH 7.4): 27.69
Polar Surface Area: 30 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 334.1±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-006  (Modified Grain method)
    Subcooled liquid VP: 2.53E-005 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):  2.574
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -7.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1660
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0265  (months      )
   Biowin4 (Primary Survey Model) :   3.1906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2134
   Biowin6 (MITI Non-Linear Model):   0.0454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9952
 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):  0.00337 Pa (2.53E-005 mm Hg)
  Log Koa (Koawin est  ): 12.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000889 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0311 
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.5339 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.763E+004
      Log Koc:  4.246 

 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 = 3.422 (BCF = 2644)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+006  hours   (4.966E+004 days)
    Half-Life from Model Lake :   1.3E+007  hours   (5.418E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00283         1.98         1000       
   Water     4.83            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  30.8            1.3e+004     0          
     Persistence Time: 3.86e+003 hr

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