ChemSpider 2D Image | N~5~-Carbamoyl-N~2~-[3-(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoyl]-L-ornithine | C23H27N3O7

N5-Carbamoyl-N2-[3-(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoyl]-L-ornithine

  • Molecular FormulaC23H27N3O7
  • Average mass457.476 Da
  • Monoisotopic mass457.184906 Da
  • ChemSpider ID17471033
  • 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-[1-oxo-3-(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g][1]benzopyran-6-yl)propyl]- [ACD/Index Name]
N5-Carbamoyl-N2-[3-(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoyl]-L-ornithin [German] [ACD/IUPAC Name]
N5-Carbamoyl-N2-[3-(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoyl]-L-ornithine [ACD/IUPAC Name]
N5-Carbamoyl-N2-[3-(3,5,9-triméthyl-7-oxo-7H-furo[3,2-g]chromén-6-yl)propanoyl]-L-ornithine [French] [ACD/IUPAC Name]
(2S)-5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
(S)-2-(3-(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanamido)-5-ureidopentanoic acid
956195-90-7 [RN]
C23H27N3O7

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 778.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.8±3.0 kJ/mol
Flash Point: 424.5±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.26
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 346.2±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  746.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-018  (Modified Grain method)
    Subcooled liquid VP: 9.61E-015 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):  12.85
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -21.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0961
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2988
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4230
 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):  1.28E-012 Pa (9.61E-015 mm Hg)
  Log Koa (Koawin est  ): 24.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+006 
       Octanol/air (Koa) model:  4.07E+011 
   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 = 163.9822 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 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
   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    :  7475
      Log Koc:  3.874 

 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: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.705E+020  hours   (1.544E+019 days)
    Half-Life from Model Lake : 4.042E+021  hours   (1.684E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       7.27e-009       0.259        1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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