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

    Click to predict properties on the Chemicalize site


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