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Search term: HVOOGRPYRLXYIR (Found by InChIKey (skeleton match))

ChemSpider 2D Image | N~5~-Carbamoyl-N~2~-[(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetyl]-L-ornithine | C23H27N3O7

N5-Carbamoyl-N2-[(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetyl]-L-ornithine

  • Molecular FormulaC23H27N3O7
  • Average mass457.476 Da
  • Monoisotopic mass457.184906 Da
  • ChemSpider ID17472109
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Ornithine, N5-(aminocarbonyl)-N2-[2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f][1]benzopyran-8-yl)acetyl]- [ACD/Index Name]
N5-Carbamoyl-N2-[(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetyl]-L-ornithin [German] [ACD/IUPAC Name]
N5-Carbamoyl-N2-[(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetyl]-L-ornithine [ACD/IUPAC Name]
N5-Carbamoyl-N2-[2-(2,3,4,9-tétraméthyl-7-oxo-7H-furo[2,3-f]chromén-8-yl)acétyl]-L-ornithine [French] [ACD/IUPAC Name]
(2S)-2-[[2-(7-keto-2,3,4,9-tetramethyl-furo[2,3-f]chromen-8-yl)acetyl]amino]-5-ureido-valeric acid
(2S)-5-(carbamoylamino)-2-[[2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetyl]amino]pentanoic acid
(S)-2-(2-(2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl)acetamido)-5-ureidopentanoic acid
956948-04-2 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 785.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 119.8±3.0 kJ/mol
    Flash Point: 428.8±32.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 118.5±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.32
    ACD/LogD (pH 7.4): -1.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 161 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 346.0±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) =  1.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  731.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  320.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.08E-017  (Modified Grain method)
        Subcooled liquid VP: 2.34E-014 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):  88.25
           log Kow used: 1.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  53131 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates-acid
           Neutral Organics-acid
           Ureas(substituted)-acid
           Vinyl/Allyl Ethers-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.03E-022  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.367E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.38  (KowWin est)
      Log Kaw used:  -19.433  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.813
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6394
       Biowin2 (Non-Linear Model)     :   0.6217
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6301  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9979  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1589
       Biowin6 (MITI Non-Linear Model):   0.0100
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0841
     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):  3.12E-012 Pa (2.34E-014 mm Hg)
      Log Koa (Koawin est  ): 20.813
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.62E+005 
           Octanol/air (Koa) model:  1.6E+008 
       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 = 341.6404 E-12 cm3/molecule-sec
          Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.542 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    46.881248 E-17 cm3/molecule-sec
          Half-Life =     0.024 Days (at 7E11 mol/cm3)
          Half-Life =     35.200 Min
       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    :  147.1
          Log Koc:  2.168 
    
     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: 1.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.03E-022 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.387E+018  hours   (5.778E+016 days)
        Half-Life from Model Lake : 1.513E+019  hours   (6.304E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.85  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       1.06e-006       0.329        1000       
       Water     35.1            900          1000       
       Soil      64.8            1.8e+003     1000       
       Sediment  0.0836          8.1e+003     0          
         Persistence Time: 1.15e+003 hr
    
    
    
    
                        

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