ChemSpider 2D Image | 2,4-Diamino-6-(hydroxymethyl)pteridin-7-ol | C7H8N6O2

2,4-Diamino-6-(hydroxymethyl)pteridin-7-ol

  • Molecular FormulaC7H8N6O2
  • Average mass208.177 Da
  • Monoisotopic mass208.070877 Da
  • ChemSpider ID4589086

More details:






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

2,4-Diamino-6-(hydroxymethyl)-7(8H)-pteridinon [German] [ACD/IUPAC Name]
2,4-Diamino-6-(hydroxymethyl)-7(8H)-pteridinone [ACD/IUPAC Name]
2,4-Diamino-6-(hydroxyméthyl)-7(8H)-ptéridinone [French] [ACD/IUPAC Name]
2,4-Diamino-6-(hydroxymethyl)pteridin-7-ol
6-pteridinemethanol, 2,4-diamino-7-hydroxy-
7(8H)-Pteridinone, 2,4-diamino-6-(hydroxymethyl)- [ACD/Index Name]
2,4-Dhmhp
2,4-Diamino-6-(hydroxymethyl)pteridin-7(8H)-one
2,4-diamino-6-hydroxymethyl-7-hydroxypteridine
54643-27-5 [RN]

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.994
Molar Refractivity: 47.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -1.44
ACD/LogD (pH 5.5): -1.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.48
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.15
Polar Surface Area: 140 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 126.9±7.0 dyne/cm
Molar Volume: 95.3±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) =  -2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-012  (Modified Grain method)
    Subcooled liquid VP: 3.53E-010 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):  2.928e+005
       log Kow used: -2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9495e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.751E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.55  (KowWin est)
  Log Kaw used:  -17.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5498
   Biowin2 (Non-Linear Model)     :   0.5119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5750  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1146
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1287
 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):  4.71E-008 Pa (3.53E-010 mm Hg)
  Log Koa (Koawin est  ): 14.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.7 
       Octanol/air (Koa) model:  157 
   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 = 212.8891 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  10
      Log Koc:  1.000 

 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: -2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.822E+015  hours   (3.259E+014 days)
    Half-Life from Model Lake : 8.533E+016  hours   (3.555E+015 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       5.23e-009       1.21         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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