ChemSpider 2D Image | Methyl {(3R,4R)-1-methyl-2,5-dioxo-4-[(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-3-pyrrolidinyl}acetate | C18H27NO4

Methyl {(3R,4R)-1-methyl-2,5-dioxo-4-[(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-3-pyrrolidinyl}acetate

  • Molecular FormulaC18H27NO4
  • Average mass321.411 Da
  • Monoisotopic mass321.194000 Da
  • ChemSpider ID9419187
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

{(3R,4R)-1-Méthyl-2,5-dioxo-4-[(1R,2S,4S)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yl]-3-pyrrolidinyl}acétate de méthyle [French] [ACD/IUPAC Name]
3-Pyrrolidineacetic acid, 1-methyl-2,5-dioxo-4-[(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-, methyl ester, (3R,4R)- [ACD/Index Name]
Methyl {(3R,4R)-1-methyl-2,5-dioxo-4-[(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-3-pyrrolidinyl}acetate [ACD/IUPAC Name]
Methyl-{(3R,4R)-1-methyl-2,5-dioxo-4-[(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-3-pyrrolidinyl}acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.2±21.2 °C
Index of Refraction: 1.514
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.37
ACD/KOC (pH 5.5): 853.57
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.37
ACD/KOC (pH 7.4): 853.57
Polar Surface Area: 64 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 282.4±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.62E-007 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):  16.35
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.234E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -7.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4008
   Biowin2 (Non-Linear Model)     :   0.2845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2048  (months      )
   Biowin4 (Primary Survey Model) :   3.3061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3953
   Biowin6 (MITI Non-Linear Model):   0.0578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2346
 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):  2.16E-005 Pa (1.62E-007 mm Hg)
  Log Koa (Koawin est  ): 10.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.139 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.834 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  0.578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8577 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1695
      Log Koc:  3.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.779 (BCF = 60.15)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.807E+006  hours   (7.528E+004 days)
    Half-Life from Model Lake : 1.971E+007  hours   (8.212E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.0201          6.78         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.445           1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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