ChemSpider 2D Image | N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-quinazolinyl)methyl](2-propyn-1-yl)amino}benzoyl)-L-glutamic acid | C24H27N5O6

N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-quinazolinyl)methyl](2-propyn-1-yl)amino}benzoyl)-L-glutamic acid

  • Molecular FormulaC24H27N5O6
  • Average mass481.501 Da
  • Monoisotopic mass481.196136 Da
  • ChemSpider ID115506
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

Acide N-(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydro-6-quinazolinyl)méthyl](2-propyn-1-yl)amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[(2-amino-1,4,5,6,7,8-hexahydro-4-oxo-6-quinazolinyl)methyl]-2-propyn-1-ylamino]benzoyl]- [ACD/Index Name]
N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-chinazolinyl)methyl](2-propin-1-yl)amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
N-(4-{[(2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-quinazolinyl)methyl](2-propyn-1-yl)amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
(2S)-2-[(4-{[(2-AMINO-4-OXO-5,6,7,8-TETRAHYDRO-1H-QUINAZOLIN-6-YL)METHYL](PROP-2-YN-1-YL)AMINO}PHENYL)FORMAMIDO]PENTANEDIOIC ACID
107174-40-3 [RN]
L-Glutamic acid, N-(4-(((2-amino-1,4,5,6,7,8-hexahydro-4-oxo-6-quinazolinyl)methyl)-2-propynylamino)benzoyl)-
N(10)-Propargyl-5,8-dideaza-5,6,7,8-tetrahydrofolic acid
N-Pddf

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: 1.666
Molar Refractivity: 125.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -2.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 337.5±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) =  0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  854.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-021  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  33.68
       log Kow used: 0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4191e+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]:  3.875E-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)         :   0.6686
   Biowin2 (Non-Linear Model)     :   0.1116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0647
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1973
 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):  1.4E-015 Pa (1.05E-017 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+009 
       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 = 290.5412 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.506 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.718 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    :  1.034E+005
      Log Koc:  5.015 

 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: 0.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-023 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.315E+019  hours   (1.381E+018 days)
    Half-Life from Model Lake : 3.617E+020  hours   (1.507E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000143        0.714        1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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