ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1-butanamine | C26H37NO3

N-(3,4-Dimethoxybenzyl)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1-butanamine

  • Molecular FormulaC26H37NO3
  • Average mass411.577 Da
  • Monoisotopic mass411.277344 Da
  • ChemSpider ID3065282

More details:

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

2H-Pyran-4-propanamine, N-[(3,4-dimethoxyphenyl)methyl]tetrahydro-2,2-dimethyl-γ-(phenylmethyl)- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1-butanamin [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1-butanamine [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-3-(2,2-diméthyltétrahydro-2H-pyran-4-yl)-4-phényl-1-butanamine [French] [ACD/IUPAC Name]
672279-12-8 [RN]
AC1MYYP7
AGN-PC-0L0T6D
MCULE-2906321078
MolPort-000-723-416
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 530.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 236.0±18.2 °C
    Index of Refraction: 1.529
    Molar Refractivity: 123.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 4.35
    ACD/KOC (pH 5.5): 14.04
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 76.63
    ACD/KOC (pH 7.4): 247.49
    Polar Surface Area: 40 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 399.3±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 7.66E-008 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):  0.1417
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.281E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -9.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6207
   Biowin2 (Non-Linear Model)     :   0.4986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9242  (months      )
   Biowin4 (Primary Survey Model) :   3.2246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6492
 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):  1.02E-005 Pa (7.66E-008 mm Hg)
  Log Koa (Koawin est  ): 16.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  2.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.8791 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.437E+005
      Log Koc:  5.536 

 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 = 4.052 (BCF = 1.128e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.759E+008  hours   (1.566E+007 days)
    Half-Life from Model Lake : 4.101E+009  hours   (1.709E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.000127        1.6          1000       
   Water     2.04            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  50.1            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

    Click to predict properties on the Chemicalize site


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