ChemSpider 2D Image | L-Dihydrofolic acid | C19H21N7O6

L-Dihydrofolic acid

  • Molecular FormulaC19H21N7O6
  • Average mass443.413 Da
  • Monoisotopic mass443.155334 Da
  • ChemSpider ID89228
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Dihydrofolic acid
4033-27-6 [RN]
7,8-Dihydrofolic acid
7,8-Dihydro-L-folic acid
7,8-Dihydropteroyl-L-glutamic acid
Acide N-(4-{[(2-amino-4-oxo-1,4,7,8-tétrahydro-6-ptéridinyl)méthyl]amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
Dihydrofolic acid
Dihydropteroyl-L-glutamic acid
FAH2
L-Glutamic acid, N-[4-[[(2-amino-3,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

69017 [DBID]
KXP0KNM559 [DBID]
AIDS123129 [DBID]
AIDS-123129 [DBID]
C00415 [DBID]
CHEBI:15633 [DBID]
NSC 165989 [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: 1.763
    Molar Refractivity: 107.8±0.5 cm3
    #H bond acceptors: 13
    #H bond donors: 8
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: -3.78
    ACD/LogD (pH 5.5): -5.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 208 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 80.7±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) =  -1.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  889.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  349.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.18E-022  (Modified Grain method)
        Subcooled liquid VP: 1.12E-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):  3158
           log Kow used: -1.87 (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 :   2.31E-030  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.028E-026 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.87  (KowWin est)
      Log Kaw used:  -28.025  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  26.155
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8121
       Biowin2 (Non-Linear Model)     :   0.4732
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7838  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1195  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0923
       Biowin6 (MITI Non-Linear Model):   0.0012
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0484
     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):  1.49E-016 Pa (1.12E-018 mm Hg)
      Log Koa (Koawin est  ): 26.155
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.01E+010 
           Octanol/air (Koa) model:  3.51E+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 = 231.7229 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.554 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       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    :  1.319E+004
          Log Koc:  4.120 
    
     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: -1.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.31E-030 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.337E+026  hours   (2.224E+025 days)
        Half-Life from Model Lake : 5.822E+027  hours   (2.426E+026 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       1.38e-010       1.1          1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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