ChemSpider 2D Image | 5-hydroxymethyl-5,6-dihydrofolic acid | C20H23N7O7

5-hydroxymethyl-5,6-dihydrofolic acid

  • Molecular FormulaC20H23N7O7
  • Average mass473.439 Da
  • Monoisotopic mass473.165894 Da
  • ChemSpider ID4883457
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

5-hydroxymethyl-5,6-dihydrofolic acid
Acide N-[4-({[(6S)-2-amino-5-(hydroxyméthyl)-4-oxo-1,4,5,6-tétrahydro-6-ptéridinyl]méthyl}amino)benzoyl]-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[[(6S)-2-amino-3,4,5,6-tetrahydro-5-(hydroxymethyl)-4-oxo-6-pteridinyl]methyl]amino]benzoyl]- [ACD/Index Name]
N-[4-({[(6S)-2-Amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydro-6-pteridinyl]methyl}amino)benzoyl]-L-glutamic acid [ACD/IUPAC Name]
N-[4-({[(6S)-2-Amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydro-6-pteridinyl]methyl}amino)benzoyl]-L-glutaminsäure [German] [ACD/IUPAC Name]
(R)-RETRO-THIORPHAN
5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45981
N(5)-hydroxymethyl-5,6-dihydrofolic acid; N-[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-3,4,5,6-tetrahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
N-{[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid

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

RRT [DBID]
  • Miscellaneous
    • Chemical Class:

      A 5,6-dihydrofolic acid that is (6<stereo>S</stereo>)-5,6-dihydrofolic acid substituted at position 5 by a hydroxymethyl group. ChEBI CHEBI:45981

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.748
Molar Refractivity: 114.2±0.5 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -2.27
ACD/LogD (pH 5.5): -4.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 219 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 80.9±7.0 dyne/cm
Molar Volume: 280.7±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) =  -3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  925.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-028  (Modified Grain method)
    Subcooled liquid VP: 3.26E-024 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):  7.661e+004
       log Kow used: -3.71 (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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.180E-033 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5974
   Biowin2 (Non-Linear Model)     :   0.0602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0840
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9429
 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):  4.35E-022 Pa (3.26E-024 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+015 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.2625 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.092 Min
   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    :  977.4
      Log Koc:  2.990 

 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: -3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-033 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.459E+029  hours   (1.025E+028 days)
    Half-Life from Model Lake : 2.683E+030  hours   (1.118E+029 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       6.29e-008       0.898        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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