ChemSpider 2D Image | N~5~-Carbamoyl-N~2~-[(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]ornithine | C18H21N3O8

N5-Carbamoyl-N2-[(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]ornithine

  • Molecular FormulaC18H21N3O8
  • Average mass407.375 Da
  • Monoisotopic mass407.132874 Da
  • ChemSpider ID4756618

More details:

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

N5-Carbamoyl-N2-[(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]ornithin [German] [ACD/IUPAC Name]
N5-Carbamoyl-N2-[(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]ornithine [ACD/IUPAC Name]
N5-Carbamoyl-N2-[2-(7,8-dihydroxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétyl]ornithine [French] [ACD/IUPAC Name]
Ornithine, N5-(aminocarbonyl)-N2-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)acetyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 803.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 439.5±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 277.1±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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-020  (Modified Grain method)
    Subcooled liquid VP: 5.89E-017 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):  2157
       log Kow used: -0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Neutral Organics-acid
       Phenols-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.908E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -29.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2422
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8623  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4440
   Biowin6 (MITI Non-Linear Model):   0.1286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4560
 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):  7.85E-015 Pa (5.89E-017 mm Hg)
  Log Koa (Koawin est  ): 28.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+008 
       Octanol/air (Koa) model:  4.8E+015 
   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 =  84.7567 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  659.5
      Log Koc:  2.819 

 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: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.072E+027  hours   (2.113E+026 days)
    Half-Life from Model Lake : 5.533E+028  hours   (2.305E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.14e-013       0.281        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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