ChemSpider 2D Image | N-(4-{[(7-Amino-5-thioxo-5,8-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)methyl]amino}benzoyl)glutamic acid | C18H18N8O5S

N-(4-{[(7-Amino-5-thioxo-5,8-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)methyl]amino}benzoyl)glutamic acid

  • Molecular FormulaC18H18N8O5S
  • Average mass458.451 Da
  • Monoisotopic mass458.112091 Da
  • ChemSpider ID4531042

More details:

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

Acide N-(4-{[(7-amino-5-thioxo-5,8-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)méthyl]amino}benzoyl)glutamique [French] [ACD/IUPAC Name]
Glutamic acid, N-[4-[[(7-amino-5,8-dihydro-5-thioxopyrimido[5,4-e]-1,2,4-triazin-3-yl)methyl]amino]benzoyl]- [ACD/Index Name]
N-(4-{[(7-Amino-5-thioxo-5,8-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)methyl]amino}benzoyl)glutamic acid [ACD/IUPAC Name]
N-(4-{[(7-Amino-5-thioxo-5,8-dihydropyrimido[5,4-e][1,2,4]triazin-3-yl)methyl]amino}benzoyl)glutaminsäure [German] [ACD/IUPAC Name]
51934-27-1 [RN]

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

NSC173963 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.810
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -4.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 237 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 82.4±7.0 dyne/cm
Molar Volume: 261.4±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) =  -3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  898.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-022  (Modified Grain method)
    Subcooled liquid VP: 6.15E-019 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):  3.778e+004
       log Kow used: -3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-034  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.24  (KowWin est)
  Log Kaw used:  -32.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4173
   Biowin2 (Non-Linear Model)     :   0.0343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9461  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4529
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4168
 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):  8.2E-017 Pa (6.15E-019 mm Hg)
  Log Koa (Koawin est  ): 28.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+010 
       Octanol/air (Koa) model:  2.15E+016 
   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 =  89.5214 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 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    :  437
      Log Koc:  2.641 

 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: -3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.786E+030  hours   (3.244E+029 days)
    Half-Life from Model Lake : 8.494E+031  hours   (3.539E+030 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.04e-014       2.87         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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