ChemSpider 2D Image | L-topaquinone | C9H9NO5

L-topaquinone

  • Molecular FormulaC9H9NO5
  • Average mass211.171 Da
  • Monoisotopic mass211.048065 Da
  • ChemSpider ID110408

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,5-Cyclohexadiene-1-propanoic acid, α-amino-6-hydroxy-3,4-dioxo-, (αS)- [ACD/Index Name]
135791-48-9 [RN]
3-(6-Hydroxy-3,4-dioxo-1,5-cyclohexadien-1-yl)-L-alanin [German] [ACD/IUPAC Name]
3-(6-Hydroxy-3,4-dioxo-1,5-cyclohexadien-1-yl)-L-alanine [ACD/IUPAC Name]
3-(6-Hydroxy-3,4-dioxo-1,5-cyclohexadién-1-yl)-L-alanine [French] [ACD/IUPAC Name]
L-topaquinone
(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid
(2S)-2-amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
(S)-2-Amino-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
(S)-a-amino-6-hydroxy-3,4-dioxo-1,5-Cyclohexadiene-1-propanoate
More...

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

PAG3GKA51Y [DBID]
CHEBI:36076 [DBID]
UNII:PAG3GKA51Y [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 421.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±6.0 kJ/mol
Flash Point: 208.9±28.7 °C
Index of Refraction: 1.645
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -4.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 90.0±3.0 dyne/cm
Molar Volume: 131.8±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) =  -3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  3.165e+005
       log Kow used: -3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22310 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.814E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.50  (KowWin est)
  Log Kaw used:  -16.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0323
   Biowin2 (Non-Linear Model)     :   0.9469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2815  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1014  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4706
   Biowin6 (MITI Non-Linear Model):   0.2092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0460
 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):  1.75E-008 Pa (1.31E-010 mm Hg)
  Log Koa (Koawin est  ): 13.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  172 
       Octanol/air (Koa) model:  7.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3026 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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: -3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.363E+015  hours   (1.401E+014 days)
    Half-Life from Model Lake : 3.669E+016  hours   (1.529E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.44e-007       2.13         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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