ChemSpider 2D Image | 7-Hydroxymethotrexate | C20H22N8O6

7-Hydroxymethotrexate

  • Molecular FormulaC20H22N8O6
  • Average mass470.439 Da
  • Monoisotopic mass470.166229 Da
  • ChemSpider ID4588516

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

5939-37-7 [RN]
7-HYDROXY METHOTREXATE
7-Hydroxymethotrexate
Acide N-(4-{[(2,4-diamino-7-oxo-7,8-dihydro-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[(2,4-diamino-7,8-dihydro-7-oxo-6-pteridinyl)methyl]methylamino]benzoyl]- [ACD/Index Name]
N-(4-{[(2,4-Diamino-7-oxo-7,8-dihydro-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
N-(4-{[(2,4-Diamino-7-oxo-7,8-dihydro-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
(2S)-2-[(4-{[(4-amino-2-imino-7-oxo-1,2,3,7-tetrahydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
(2S)-2-[(4-{[(4-amino-2-imino-7-oxo-1,3-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
(2S)-2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

X019Z9S1DL [DBID]
NSC 380962 [DBID]
NSC 380963 [DBID]
UNII:X019Z9S1DL [DBID]
UNII-X019Z9S1DL [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.761
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 14
    #H bond donors: 8
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: -0.84
    ACD/LogD (pH 5.5): -4.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 226 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 80.2±7.0 dyne/cm
    Molar Volume: 279.4±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) =  -1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  855.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-021  (Modified Grain method)
    Subcooled liquid VP: 9.99E-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):  1549
       log Kow used: -1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.31 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 :   9.54E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.793E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.71  (KowWin est)
  Log Kaw used:  -27.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4165
   Biowin2 (Non-Linear Model)     :   0.0457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8462  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3412
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1058
 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):  1.33E-015 Pa (9.99E-018 mm Hg)
  Log Koa (Koawin est  ): 25.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+009 
       Octanol/air (Koa) model:  1.23E+013 
   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 = 251.2932 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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    :  1895
      Log Koc:  3.278 

 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: -1.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+026  hours   (5.546E+024 days)
    Half-Life from Model Lake : 1.452E+027  hours   (6.051E+025 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       3.78e-011       1.02         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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