ChemSpider 2D Image | 2-(Dimethylamino)ethyl tricyclo[4.3.1.1~3,8~]undecane-1-carboxylate | C16H27NO2

2-(Dimethylamino)ethyl tricyclo[4.3.1.13,8]undecane-1-carboxylate

  • Molecular FormulaC16H27NO2
  • Average mass265.391 Da
  • Monoisotopic mass265.204193 Da
  • ChemSpider ID2113416

More details:

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

2-(Dimethylamino)ethyl tricyclo[4.3.1.13,8]undecane-1-carboxylate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl-tricyclo[4.3.1.13,8]undecan-1-carboxylat [German] [ACD/IUPAC Name]
Tricyclo[4.3.1.13,8]undécane-1-carboxylate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
Tricyclo[4.3.1.13,8]undecane-1-carboxylic acid, 2-(dimethylamino)ethyl ester [ACD/Index Name]
2-(dimethylamino)ethyl tricyclo[4.3.1.1(3,8)]undecane-1-carboxylate
313231-19-5 [RN]
Tricyclo[4.3.1.1*3,8*]undecane-1-carboxylic acid 2-dimethylamino-ethyl ester

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

BAS 00533841 [DBID]
CBDivE_014995 [DBID]
IFLab1_001026 [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: 352.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 116.8±11.3 °C
    Index of Refraction: 1.523
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.30
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 27.94
    ACD/KOC (pH 7.4): 208.01
    Polar Surface Area: 30 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 246.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    Subcooled liquid VP: 0.000586 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):  157.5
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -5.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4062
   Biowin2 (Non-Linear Model)     :   0.3483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5242
   Biowin6 (MITI Non-Linear Model):   0.2758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2301
 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):  0.0781 Pa (0.000586 mm Hg)
  Log Koa (Koawin est  ): 8.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E-005 
       Octanol/air (Koa) model:  0.000152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00138 
       Mackay model           :  0.00306 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7733 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5831
      Log Koc:  3.766 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.517E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.448  years  
  Kb Half-Life at pH 7:      14.481  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.094 (BCF = 124.1)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5679  hours   (236.6 days)
    Half-Life from Model Lake : 6.209E+004  hours   (2587 days)

 Removal In Wastewater Treatment:
    Total removal:              16.35  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           2.52         1000       
   Water     17.4            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  1.71            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement