ChemSpider 2D Image | N~2~-(4-{2-[(6R)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-quinazolinyl]ethyl}benzoyl)-L-ornithine | C22H29N5O4

N2-(4-{2-[(6R)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-quinazolinyl]ethyl}benzoyl)-L-ornithine

  • Molecular FormulaC22H29N5O4
  • Average mass427.497 Da
  • Monoisotopic mass427.221954 Da
  • ChemSpider ID143877
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Ornithine, N2-[4-[2-[(6R)-2-amino-1,4,5,6,7,8-hexahydro-4-oxo-6-quinazolinyl]ethyl]benzoyl]- [ACD/Index Name]
N2-(4-{2-[(6R)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-chinazolinyl]ethyl}benzoyl)-L-ornithin [German] [ACD/IUPAC Name]
N2-(4-{2-[(6R)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-quinazolinyl]ethyl}benzoyl)-L-ornithine [ACD/IUPAC Name]
N2-(4-{2-[(6R)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-quinazolinyl]éthyl}benzoyl)-L-ornithine [French] [ACD/IUPAC Name]
(2S)-5-AMINO-2-[(4-{2-[(6R)-2-AMINO-4-OXO-5,6,7,8-TETRAHYDRO-1H-QUINAZOLIN-6-YL]ETHYL}PHENYL)FORMAMIDO]PENTANOIC ACID
118537-34-1 [RN]
5,8,10-Trideaza-5,6,7,8-tetrahydropteroylornithine
L-Ornithine, N2-(4-(2-(2-amino-1,4,5,6,7,8-hexahydro-4-oxo-6-quinazolinyl)ethyl)benzoyl)-, (R)-

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 297.8±7.0 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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  809.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-020  (Modified Grain method)
    Subcooled liquid VP: 1.84E-016 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):  210.3
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3695e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.603E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0354
   Biowin2 (Non-Linear Model)     :   0.8765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7967  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0228
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2537
 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):  2.45E-014 Pa (1.84E-016 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.2670 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  9.045E+004
      Log Koc:  4.956 

 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: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-023 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.261E+019  hours   (5.253E+017 days)
    Half-Life from Model Lake : 1.375E+020  hours   (5.73E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.85e-005       1.08         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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