ChemSpider 2D Image | N~5~-Carbamoyl-N~2~-[(2R)-2-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)-3-phenylpropanoyl]-L-ornithine | C23H25N5O6

N5-Carbamoyl-N2-[(2R)-2-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)-3-phenylpropanoyl]-L-ornithine

  • Molecular FormulaC23H25N5O6
  • Average mass467.474 Da
  • Monoisotopic mass467.180481 Da
  • ChemSpider ID17471498

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Ornithine, N5-(aminocarbonyl)-N2-[(2R)-2-(1,4-dihydro-2,4-dioxo-3(2H)-quinazolinyl)-1-oxo-3-phenylpropyl]- [ACD/Index Name]
N5-Carbamoyl-N2-[(2R)-2-(2,4-dioxo-1,4-dihydro-3(2H)-chinazolinyl)-3-phenylpropanoyl]-L-ornithin [German] [ACD/IUPAC Name]
N5-Carbamoyl-N2-[(2R)-2-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)-3-phenylpropanoyl]-L-ornithine [ACD/IUPAC Name]
N5-Carbamoyl-N2-[(2R)-2-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)-3-phénylpropanoyl]-L-ornithine [French] [ACD/IUPAC Name]
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]pentanoic acid
1173682-02-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 119.4±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 6
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 171 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 338.8±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  833.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-021  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  67.45
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.059E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -29.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9906
   Biowin2 (Non-Linear Model)     :   0.8890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3057
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5612
 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):  5.29E-015 Pa (3.97E-017 mm Hg)
  Log Koa (Koawin est  ): 30.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E+008 
       Octanol/air (Koa) model:  8.26E+017 
   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 =  78.6057 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.633 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    :  331.1
      Log Koc:  2.520 

 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: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  2E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.33E+027  hours   (2.637E+026 days)
    Half-Life from Model Lake : 6.905E+028  hours   (2.877E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.66e-013       3.27         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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