ChemSpider 2D Image | (7S,7aR)-3-Acetyl-4-benzyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-2-one | C17H20N2O2

(7S,7aR)-3-Acetyl-4-benzyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-2-one

  • Molecular FormulaC17H20N2O2
  • Average mass284.353 Da
  • Monoisotopic mass284.152466 Da
  • ChemSpider ID13174781

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7S,7aR)-3-Acetyl-4-benzyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-2-on [German] [ACD/IUPAC Name]
(7S,7aR)-3-Acetyl-4-benzyl-7-methyl-1,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-2-one [ACD/IUPAC Name]
(7S,7aR)-3-Acétyl-4-benzyl-7-méthyl-1,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-2-one [French] [ACD/IUPAC Name]
2H-Pyrrolo[3,2-b]pyridin-2-one, 3-acetyl-1,4,5,6,7,7a-hexahydro-7-methyl-4-(phenylmethyl)-, (7S,7aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 519.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.7±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.45
ACD/KOC (pH 5.5): 342.86
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.51
ACD/KOC (pH 7.4): 343.67
Polar Surface Area: 49 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 235.2±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-009  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  700.8
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6669.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.280E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -13.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7520
   Biowin2 (Non-Linear Model)     :   0.6868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0763
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7851
 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):  3.44E-005 Pa (2.58E-007 mm Hg)
  Log Koa (Koawin est  ): 15.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0872 
       Octanol/air (Koa) model:  887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.759 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3840 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2661
      Log Koc:  3.425 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.503 (BCF = 3.183)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.013E+012  hours   (1.672E+011 days)
    Half-Life from Model Lake : 4.378E+013  hours   (1.824E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.51e-008       1.65         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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