ChemSpider 2D Image | 1-{[2-(3,8,8-Trimethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)-1,3-dioxolan-4-yl]methyl}piperidine | C22H37NO2

1-{[2-(3,8,8-Trimethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)-1,3-dioxolan-4-yl]methyl}piperidine

  • Molecular FormulaC22H37NO2
  • Average mass347.535 Da
  • Monoisotopic mass347.282440 Da
  • ChemSpider ID2110526

More details:

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

1-{[2-(3,8,8-Triméthyl-1,2,3,4,5,6,7,8-octahydro-2-naphtalényl)-1,3-dioxolan-4-yl]méthyl}pipéridine [French] [ACD/IUPAC Name]
1-{[2-(3,8,8-Trimethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)-1,3-dioxolan-4-yl]methyl}piperidine [ACD/IUPAC Name]
1-{[2-(3,8,8-Trimethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalinyl)-1,3-dioxolan-4-yl]methyl}piperidin [German] [ACD/IUPAC Name]
Piperidine, 1-[[2-(1,2,3,4,5,6,7,8-octahydro-3,8,8-trimethyl-2-naphthalenyl)-1,3-dioxolan-4-yl]methyl]- [ACD/Index Name]

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

BAS 00671243 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 439.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 123.6±17.3 °C
Index of Refraction: 1.535
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 11.97
ACD/KOC (pH 5.5): 30.87
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 347.90
ACD/KOC (pH 7.4): 897.17
Polar Surface Area: 22 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 329.3±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-007  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  0.4357
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.603E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -5.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5018
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9469  (months      )
   Biowin4 (Primary Survey Model) :   2.8854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0187
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4626
 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):  0.000701 Pa (5.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00428 
       Octanol/air (Koa) model:  0.0479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.1435 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.309E+004
      Log Koc:  4.117 

 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 = 3.967 (BCF = 9259)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7582  hours   (315.9 days)
    Half-Life from Model Lake : 8.287E+004  hours   (3453 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.00454         0.369        1000       
   Water     2.84            1.44e+003    1000       
   Soil      36.3            2.88e+003    1000       
   Sediment  60.8            1.3e+004     0          
     Persistence Time: 3.85e+003 hr

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