ChemSpider 2D Image | pelagiomicin A | C20H21N3O6

pelagiomicin A

  • Molecular FormulaC20H21N3O6
  • Average mass399.397 Da
  • Monoisotopic mass399.143036 Da
  • ChemSpider ID2334006

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

173485-80-8 [RN]
1-Phenazinecarboxylic acid, 6-[[(2S)-2-amino-3-hydroxy-3-methyl-1-oxobutoxy]methyl]-9-methoxy- [ACD/Index Name]
6-{[(3-Hydroxy-L-valyl)oxy]methyl}-9-methoxy-1-phenazincarbonsäure [German] [ACD/IUPAC Name]
6-{[(3-Hydroxy-L-valyl)oxy]methyl}-9-methoxy-1-phenazinecarboxylic acid [ACD/IUPAC Name]
Acide 6-{[(3-hydroxy-L-valyl)oxy]méthyl}-9-méthoxy-1-phénazinecarboxylique [French] [ACD/IUPAC Name]
L-Valine, 3-hydroxy-, (6-carboxy-4-methoxy-1-phenazinyl)methyl ester
pelagiomicin A
3-Hydroxy-L-valine (6-carboxy-4-methoxy-1-phenazinyl)methyl ester
3-HYDROXY-L-VALINE-(6-CARBOXY-4-METHOXY-1-PHENAZINYL)METHYL ESTER
6-({[(2S)-2-AMINO-3-HYDROXY-3-METHYLBUTANOYL]OXY}METHYL)-9-METHOXYPHENAZINE-1-CARBOXYLIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 684.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 367.9±30.1 °C
Index of Refraction: 1.672
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 284.6±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-015  (Modified Grain method)
    Subcooled liquid VP: 3.63E-013 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):  61.09
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30844 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -21.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0102
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4767
   Biowin6 (MITI Non-Linear Model):   0.0961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4055
 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):  4.84E-011 Pa (3.63E-013 mm Hg)
  Log Koa (Koawin est  ): 21.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+004 
       Octanol/air (Koa) model:  1.97E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0811 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  36.19
      Log Koc:  1.559 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.088E-004  L/mol-sec
  Kb Half-Life at pH 8:     201.833  years  
  Kb Half-Life at pH 7:    2018.329  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.648E+019  hours   (3.187E+018 days)
    Half-Life from Model Lake : 8.343E+020  hours   (3.476E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.62e-010       4.34         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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