Found 45 results

Search term: MF = 'C_{17}H_{20}INO_{3}'

ChemSpider 2D Image | Methyl 3-[(3S,6S)-1-benzyl-4-iodo-6-methyl-2-oxo-1,2,3,6-tetrahydro-3-pyridinyl]propanoate | C17H20INO3

Methyl 3-[(3S,6S)-1-benzyl-4-iodo-6-methyl-2-oxo-1,2,3,6-tetrahydro-3-pyridinyl]propanoate

  • Molecular FormulaC17H20INO3
  • Average mass413.250 Da
  • Monoisotopic mass413.048767 Da
  • ChemSpider ID9749956
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

3-[(3S,6S)-1-Benzyl-4-iodo-6-méthyl-2-oxo-1,2,3,6-tétrahydro-3-pyridinyl]propanoate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinepropanoic acid, 1,2,3,6-tetrahydro-4-iodo-6-methyl-2-oxo-1-(phenylmethyl)-, methyl ester, (3S,6S)- [ACD/Index Name]
Methyl 3-[(3S,6S)-1-benzyl-4-iodo-6-methyl-2-oxo-1,2,3,6-tetrahydro-3-pyridinyl]propanoate [ACD/IUPAC Name]
Methyl-3-[(3S,6S)-1-benzyl-4-iod-6-methyl-2-oxo-1,2,3,6-tetrahydro-3-pyridinyl]propanoat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 497.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 254.8±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 354.98
ACD/KOC (pH 5.5): 2328.33
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.98
ACD/KOC (pH 7.4): 2328.33
Polar Surface Area: 47 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 272.6±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  2.313
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7056 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.311E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -10.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0632
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0692
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0720
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2335 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.096 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.035125 E-17 cm3/molecule-sec
      Half-Life =     1.107 Days (at 7E11 mol/cm3)
      Half-Life =     26.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7092
      Log Koc:  3.851 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.041 (BCF = 109.8)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.722E+008  hours   (2.384E+007 days)
    Half-Life from Model Lake : 6.242E+009  hours   (2.601E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000119        3.62         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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