ChemSpider 2D Image | 3,3-Dimethyl-1-[4-(1,2,3,4-tetrahydro-1-naphthalenyl)butyl]piperidine | C21H33N

3,3-Dimethyl-1-[4-(1,2,3,4-tetrahydro-1-naphthalenyl)butyl]piperidine

  • Molecular FormulaC21H33N
  • Average mass299.493 Da
  • Monoisotopic mass299.261292 Da
  • ChemSpider ID8765669

More details:

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

3,3-Diméthyl-1-[4-(1,2,3,4-tétrahydro-1-naphtalényl)butyl]pipéridine [French] [ACD/IUPAC Name]
3,3-Dimethyl-1-[4-(1,2,3,4-tetrahydro-1-naphthalenyl)butyl]piperidine [ACD/IUPAC Name]
3,3-Dimethyl-1-[4-(1,2,3,4-tetrahydro-1-naphthalinyl)butyl]piperidin [German] [ACD/IUPAC Name]
3,3-dimethyl-1-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]piperidine
Piperidine, 3,3-dimethyl-1-[4-(1,2,3,4-tetrahydro-1-naphthalenyl)butyl]- [ACD/Index Name]
3,3-Dimethyl-1-[4-(1,2,3,4-tetrahydro-naphthalen-1-yl)-butyl]-piperidine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 399.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 174.4±16.2 °C
Index of Refraction: 1.512
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 30.36
ACD/KOC (pH 5.5): 53.46
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 149.94
ACD/KOC (pH 7.4): 263.99
Polar Surface Area: 3 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 318.8±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-006  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  0.07541
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-005  atm-m3/mole
   Group Method:   1.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -3.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3251
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9207  (months      )
   Biowin4 (Primary Survey Model) :   2.8371  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0882
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9331
 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):  0.00417 Pa (3.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.00818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0253 
       Mackay model           :  0.0544 
       Octanol/air (Koa) model:  0.396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1922 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.094E+005
      Log Koc:  5.908 

 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 = 4.418 (BCF = 2.616e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      757.9  hours   (31.58 days)
    Half-Life from Model Lake :       8413  hours   (350.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0217          2.17         1000       
   Water     1.49            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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