ChemSpider 2D Image | N-(4-Isopropoxybenzyl)-2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethanamine | C22H37NO2

N-(4-Isopropoxybenzyl)-2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethanamine

  • Molecular FormulaC22H37NO2
  • Average mass347.535 Da
  • Monoisotopic mass347.282440 Da
  • ChemSpider ID2675405

More details:

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

(4-Isopropoxy-benzyl)-[2-(4-isopropyl-2,2-dimethyl-tetrahydro-pyran-4-yl)-ethyl]-amine
2H-Pyran-4-ethanamine, tetrahydro-2,2-dimethyl-N-[[4-(1-methylethoxy)phenyl]methyl]-4-(1-methylethyl)- [ACD/Index Name]
N-(4-Isopropoxybenzyl)-2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethanamin [German] [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-2-(4-isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethanamine [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-2-(4-isopropyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)éthanamine [French] [ACD/IUPAC Name]
2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
2-[2,2-dimethyl-4-(propan-2-yl)tetrahydro-2H-pyran-4-yl]-N-[4-(propan-2-yloxy)benzyl]ethanamine
896807-82-2 [RN]

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

MLS000557322 [DBID]
SMR000148239 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 431.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 196.6±11.2 °C
    Index of Refraction: 1.487
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 3.61
    ACD/KOC (pH 5.5): 11.64
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 17.16
    ACD/KOC (pH 7.4): 55.28
    Polar Surface Area: 30 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 367.4±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.2931
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.814E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -7.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1526
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9646  (months      )
   Biowin4 (Primary Survey Model) :   3.1501  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0797
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2406
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 13.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  7.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.8728 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.026E+004
      Log Koc:  4.701 

 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 = 4.122 (BCF = 1.324e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.042E+005  hours   (2.934E+004 days)
    Half-Life from Model Lake : 7.682E+006  hours   (3.201E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.00344         1.82         1000       
   Water     1.97            1.44e+003    1000       
   Soil      44.8            2.88e+003    1000       
   Sediment  53.2            1.3e+004     0          
     Persistence Time: 5.28e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement