ChemSpider 2D Image | (2S)-2-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid | C20H22N12O3

(2S)-2-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid

  • Molecular FormulaC20H22N12O3
  • Average mass478.467 Da
  • Monoisotopic mass478.193787 Da
  • ChemSpider ID115771
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-4-(2H-tetrazol-5-yl)butanoic acid [ACD/IUPAC Name]
(2S)-2-[(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)amino]-4-(2H-tetrazol-5-yl)butansäure [German] [ACD/IUPAC Name]
2H-Tetrazole-5-butanoic acid, α-[[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]amino]-, (αS)- [ACD/Index Name]
Acide (2S)-2-[(4-{[(2,4-diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)amino]-4-(2H-tétrazol-5-yl)butanoïque [French] [ACD/IUPAC Name]
127105-48-0 [RN]
1H-Tetrazole-5-butanoic acid, α-((4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)amino)-, (S)-
Mtx-tetrazole
γ-Tetrazole-methotrexate

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.770
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -3.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 228 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 108.8±3.0 dyne/cm
Molar Volume: 303.3±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) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  836.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-021  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  1699
       log Kow used: -1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20533 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.368E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -29.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1845
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8526  (months      )
   Biowin4 (Primary Survey Model) :   3.1751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8749
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0012
 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):  4.36E-015 Pa (3.27E-017 mm Hg)
  Log Koa (Koawin est  ): 27.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E+008 
       Octanol/air (Koa) model:  4.9E+014 
   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 = 317.0898 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.287 Min
   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    :  3335
      Log Koc:  3.523 

 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: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.74E+027  hours   (2.809E+026 days)
    Half-Life from Model Lake : 7.353E+028  hours   (3.064E+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       1.91e-013       0.81         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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