ChemSpider 2D Image | 3-[(Diethylamino)methyl]-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl diphenylacetate | C29H39NO2

3-[(Diethylamino)methyl]-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl diphenylacetate

  • Molecular FormulaC29H39NO2
  • Average mass433.625 Da
  • Monoisotopic mass433.298065 Da
  • ChemSpider ID177489

More details:

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

3-[(Diethylamino)methyl]-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl diphenylacetate [ACD/IUPAC Name]
3-[(Diethylamino)methyl]-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl-diphenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-phenyl-, 3-[(diethylamino)methyl]-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
Diphénylacétate de 3-[(diéthylamino)méthyl]-1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
17092-66-9 [RN]
2-Bornanol, 3-((diethylamino)methyl)-, diphenylacetate (ester)
Bicyclo(2.2.1)heptan-2-ol, 3-((diethylamino)methyl)-1,7,7-trimethyl-, α-phenylbenzeneacetate (ester)
Difenilacetato di 3-dietilaminometil-2-bornanolo [Italian]

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

BRN 2781750 [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: 505.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 125.0±15.4 °C
Index of Refraction: 1.570
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 100.02
ACD/KOC (pH 5.5): 124.17
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 214.80
ACD/KOC (pH 7.4): 266.68
Polar Surface Area: 30 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 401.8±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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 8.25E-008 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):  0.004158
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00069183 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 :   3.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.674E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  -6.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4530
   Biowin2 (Non-Linear Model)     :   0.3627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6712  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1157
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7762
 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):  1.1E-005 Pa (8.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.3494 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.239E+007
      Log Koc:  7.093 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.058E-002  L/mol-sec
  Kb Half-Life at pH 8:     262.290  days   
  Kb Half-Life at pH 7:       7.181  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.707 (BCF = 5097)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.695E+005  hours   (1.539E+004 days)
    Half-Life from Model Lake : 4.031E+006  hours   (1.679E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00742         2.26         1000       
   Water     0.724           4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  56.5            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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