ChemSpider 2D Image | 2-Phenyl-2-(g-diethylaminocarbopropoxy)bicyclo[2.2.1]heptane | C21H31NO2

2-Phenyl-2-(g-diethylaminocarbopropoxy)bicyclo[2.2.1]heptane

  • Molecular FormulaC21H31NO2
  • Average mass329.476 Da
  • Monoisotopic mass329.235474 Da
  • ChemSpider ID28011

More details:






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

20448-86-6 [RN]
2-Phenyl-2-(g-diethylaminocarbopropoxy)bicyclo[2.2.1]heptane
2-Phénylbicyclo[2.2.1]heptane-2-carboxylate de 3-(diéthylamino)propyle [French] [ACD/IUPAC Name]
2-Phenylbicyclo[2.2.1]heptane-2-carboxylic acid 3-(Diethylamino)propyl Ester
3-(Diethylamino)propyl 2-phenylbicyclo[2.2.1]heptane-2-carboxylate [ACD/IUPAC Name]
3-(Diethylamino)propyl-2-phenylbicyclo[2.2.1]heptan-2-carboxylat [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-2-carboxylic acid, 2-phenyl-, 3-(diethylamino)propyl ester [ACD/Index Name]
2-Norbornanecarboxylic acid, 2-phenyl-, 3-(diethylamino)propyl ester
2-Phenyl-2-(γ-diethylaminocarbopropoxy)-bicyclo(2.2.1)heptane
2-Phenylbicyclo(2.2.1)heptan-2-carbonsaeure-(γ-diaethylaminopropyl) ester [German]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Kr 339 [German] [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2255 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 20448866; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 434.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 131.4±17.6 °C
Index of Refraction: 1.536
Molar Refractivity: 97.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 5.25
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 4.40
ACD/KOC (pH 7.4): 19.34
Polar Surface Area: 30 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 311.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  2.161
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63457 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 :   2.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.709E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -6.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5038
   Biowin2 (Non-Linear Model)     :   0.5652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1663  (months      )
   Biowin4 (Primary Survey Model) :   3.1648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4512
   Biowin6 (MITI Non-Linear Model):   0.1815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0905
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 11.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.0607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1871 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.459E+005
      Log Koc:  5.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.302E-002  L/mol-sec
  Kb Half-Life at pH 8:     186.458  days   
  Kb Half-Life at pH 7:       5.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.437 (BCF = 2737)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.581E+004  hours   (1909 days)
    Half-Life from Model Lake : 4.999E+005  hours   (2.083E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.0272          2.37         1000       
   Water     5.74            1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  38.1            1.3e+004     0          
     Persistence Time: 3.03e+003 hr




                    

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