ChemSpider 2D Image | N-[(5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonyl]-L-valine | C18H20N2O6

N-[(5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonyl]-L-valine

  • Molecular FormulaC18H20N2O6
  • Average mass360.361 Da
  • Monoisotopic mass360.132141 Da
  • ChemSpider ID6327225
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Valine, N-[(5-ethyl-5,8-dihydro-8-oxo-1,3-dioxolo[4,5-g]quinolin-7-yl)carbonyl]- [ACD/Index Name]
N-[(5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]chinolin-7-yl)carbonyl]-L-valin [German] [ACD/IUPAC Name]
N-[(5-Éthyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinoléin-7-yl)carbonyl]-L-valine [French] [ACD/IUPAC Name]
N-[(5-Ethyl-8-oxo-5,8-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)carbonyl]-L-valine [ACD/IUPAC Name]
(2S)-2-[(5-ethyl-8-keto-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methyl-butyric acid
(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methylbutanoic acid
(2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-methyl-butanoic acid
(S)-2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)-3-methylbutanoic acid
(S)-2-[(5-Ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)-amino]-3-methyl-butyric acid
956626-62-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 633.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 337.0±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 265.3±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-012  (Modified Grain method)
    Subcooled liquid VP: 5.36E-010 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):  18.01
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2831.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.003E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -18.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9242
   Biowin2 (Non-Linear Model)     :   0.9546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3629
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5846
 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):  7.15E-008 Pa (5.36E-010 mm Hg)
  Log Koa (Koawin est  ): 21.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42 
       Octanol/air (Koa) model:  7.43E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4859 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.731E+017  hours   (7.213E+015 days)
    Half-Life from Model Lake : 1.889E+018  hours   (7.869E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.35e-010       1.79         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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