ChemSpider 2D Image | 1-[4-(6-Methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)butyl]-3,3-dimethylpiperidine | C22H35NO

1-[4-(6-Methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)butyl]-3,3-dimethylpiperidine

  • Molecular FormulaC22H35NO
  • Average mass329.519 Da
  • Monoisotopic mass329.271851 Da
  • ChemSpider ID8889253

More details:

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

1-[4-(6-Méthoxy-1,2,3,4-tétrahydro-1-naphtalényl)butyl]-3,3-diméthylpipéridine [French] [ACD/IUPAC Name]
1-[4-(6-Methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)butyl]-3,3-dimethylpiperidine [ACD/IUPAC Name]
1-[4-(6-Methoxy-1,2,3,4-tetrahydro-1-naphthalinyl)butyl]-3,3-dimethylpiperidin [German] [ACD/IUPAC Name]
1-[4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,3-dimethylpiperidine
3,3-dimethyl-1-(4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-n-butyl)piperidine
Piperidine, 3,3-dimethyl-1-[4-(1,2,3,4-tetrahydro-6-methoxy-1-naphthalenyl)butyl]- [ACD/Index Name]
1-(4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)butyl)-3,3-dimethylpiperidine
CHEMBL129145

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

Density: 1.0±0.1 g/cm3
Boiling Point: 435.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 127.5±29.1 °C
Index of Refraction: 1.508
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.98
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 38.37
ACD/KOC (pH 5.5): 63.21
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 188.82
ACD/KOC (pH 7.4): 311.01
Polar Surface Area: 12 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 342.8±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-007  (Modified Grain method)
    Subcooled liquid VP: 8.39E-006 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):  0.04278
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-007  atm-m3/mole
   Group Method:   1.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.906E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -4.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4427
   Biowin2 (Non-Linear Model)     :   0.0985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7962  (months      )
   Biowin4 (Primary Survey Model) :   2.8709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1863
   Biowin6 (MITI Non-Linear Model):   0.0823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7393
 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):  0.00112 Pa (8.39E-006 mm Hg)
  Log Koa (Koawin est  ): 11.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0883 
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.4927 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.761E+005
      Log Koc:  5.761 

 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 = 4.307 (BCF = 2.027e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      976.9  hours   (40.71 days)
    Half-Life from Model Lake : 1.081E+004  hours   (450.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0145          1.45         1000       
   Water     1.47            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement