ChemSpider 2D Image | 6-Isopropyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl tropate | C20H27NO4

6-Isopropyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl tropate

  • Molecular FormulaC20H27NO4
  • Average mass345.433 Da
  • Monoisotopic mass345.194000 Da
  • ChemSpider ID112836

More details:






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

6-Isopropyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl tropate [ACD/IUPAC Name]
6-Isopropyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yltropaat [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-6-(1-methylethyl)-3-oxa-9-azatricyclo(3.3.1.0(2,4))non-7-yl ester
Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-6-(1-methylethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester [ACD/Index Name]
Tropate de 6-isopropyl-9-méthyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yle [French] [ACD/IUPAC Name]
8-Isopropylscopolamine
98167-05-6 [RN]
Benzeneacetic acid, α-(hydroxymethyl)-, 9-methyl-6-(1-methyethyl)-3-oxa-9-azatricyclo(3,3,1,o(2,4))non-7-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 480.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 244.3±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 94.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 3.92
ACD/KOC (pH 7.4): 59.46
Polar Surface Area: 62 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 280.8±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  2292
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2021.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -13.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5461
   Biowin2 (Non-Linear Model)     :   0.5062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2317
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7936
 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):  3.51E-006 Pa (2.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  401 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6281 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356.2
      Log Koc:  2.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.499E-004  L/mol-sec
  Kb Half-Life at pH 8:      23.120  years  
  Kb Half-Life at pH 7:     231.202  years  

  Total Ka (acid-catalyzed) at 25 deg C :  2.040E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.077  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.027 (BCF = 0.9398)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+012  hours   (5.769E+010 days)
    Half-Life from Model Lake :  1.51E+013  hours   (6.293E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       3.35e-007       3.97         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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