ChemSpider 2D Image | N-(4-Isopropoxybenzyl)-2,2-dimethyltetrahydro-2H-pyran-4-amine | C17H27NO2

N-(4-Isopropoxybenzyl)-2,2-dimethyltetrahydro-2H-pyran-4-amine

  • Molecular FormulaC17H27NO2
  • Average mass277.402 Da
  • Monoisotopic mass277.204193 Da
  • ChemSpider ID567908

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

(2,2-Dimethyl-tetrahydro-pyran-4-yl)-(4-isopropoxy-benzyl)-amine
2H-Pyran-4-amine, tetrahydro-2,2-dimethyl-N-[[4-(1-methylethoxy)phenyl]methyl]- [ACD/Index Name]
N-(4-Isopropoxybenzyl)-2,2-dimethyltetrahydro-2H-pyran-4-amin [German] [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-2,2-dimethyltetrahydro-2H-pyran-4-amine [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-2,2-diméthyltétrahydro-2H-pyran-4-amine [French] [ACD/IUPAC Name]
134126-68-4 [RN]
2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methyl]oxan-4-amine
AC1LCO8R
AGN-PC-0JUEVG
CHEMBL1536520
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/07404017 [DBID]
BAS 02788240 [DBID]
MLS000077226 [DBID]
SMR000011490 [DBID]
TimTec1_006768 [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: 379.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 164.6±16.0 °C
    Index of Refraction: 1.518
    Molar Refractivity: 82.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.64
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 2.79
    ACD/KOC (pH 7.4): 20.42
    Polar Surface Area: 30 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 37.3±5.0 dyne/cm
    Molar Volume: 272.9±5.0 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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  76.17
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.715E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -7.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3699
   Biowin2 (Non-Linear Model)     :   0.0615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1842
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5939
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 11.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.3508 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3086
      Log Koc:  3.489 

 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 = 2.317 (BCF = 207.4)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.6E+006  hours   (1.084E+005 days)
    Half-Life from Model Lake : 2.837E+007  hours   (1.182E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00264         1.67         1000       
   Water     11.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.2             8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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