ChemSpider 2D Image | N-(4-{[2-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]sulfanyl}benzoyl)-L-glutamic acid | C20H20N6O6S

N-(4-{[2-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]sulfanyl}benzoyl)-L-glutamic acid

  • Molecular FormulaC20H20N6O6S
  • Average mass472.474 Da
  • Monoisotopic mass472.116516 Da
  • ChemSpider ID166645

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-(4-{[2-(2-amino-4-oxo-1,4-dihydro-6-ptéridinyl)éthyl]sulfanyl}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[2-(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)ethyl]thio]benzoyl]- [ACD/Index Name]
N-(4-{[2-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]sulfanyl}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
N-(4-{[2-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]sulfanyl}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
11-Thiohomofolic acid
70570-42-2 [RN]
DL-Glutamic acid, N-(4-((2-(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)ethyl)thio)benzoyl)-

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.751
Molar Refractivity: 117.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -2.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 77.3±7.0 dyne/cm
Molar Volume: 287.2±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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  869.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-022  (Modified Grain method)
    Subcooled liquid VP: 3.94E-018 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):  410.8
       log Kow used: -1.05 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -29.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.2587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2792
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3229
 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):  5.25E-016 Pa (3.94E-018 mm Hg)
  Log Koa (Koawin est  ): 28.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E+009 
       Octanol/air (Koa) model:  3.02E+015 
   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 =  59.1159 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.171 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    :  8277
      Log Koc:  3.918 

 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: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.19E+027  hours   (2.996E+026 days)
    Half-Life from Model Lake : 7.844E+028  hours   (3.268E+027 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       1.78e-012       4.34         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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