ChemSpider 2D Image | 2,4-Diamino-6-methylpteridin-7-ol | C7H8N6O

2,4-Diamino-6-methylpteridin-7-ol

  • Molecular FormulaC7H8N6O
  • Average mass192.178 Da
  • Monoisotopic mass192.075958 Da
  • ChemSpider ID4511354

More details:

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

2,4-Diamino-6-methyl-7(8H)-pteridinon [German] [ACD/IUPAC Name]
2,4-Diamino-6-methyl-7(8H)-pteridinone [ACD/IUPAC Name]
2,4-Diamino-6-méthyl-7(8H)-ptéridinone [French] [ACD/IUPAC Name]
2,4-Diamino-6-methylpteridin-7-ol
7(8H)-Pteridinone, 2,4-diamino-6-methyl- [ACD/Index Name]
7-pteridinol, 2,4-diamino-6-methyl-
19152-92-2 [RN]
2,4-diamino-6-methyl-7,8-dihydropteridin-7-one
2,4-diamino-6-methyl-7-hydroxypteridine
2,4-Diamino-6-methylpteridin-7(8H)-one
More...

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

NSC33414 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.936
Molar Refractivity: 46.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.18
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.37
Polar Surface Area: 119 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 99.4±7.0 dyne/cm
Molar Volume: 97.1±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.68E-007 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):  1.983e+004
       log Kow used: -1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9395.4 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 :   2.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -12.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3987
   Biowin2 (Non-Linear Model)     :   0.3009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0479
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3670
 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):  7.57E-005 Pa (5.68E-007 mm Hg)
  Log Koa (Koawin est  ): 11.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5304 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.86
      Log Koc:  1.567 

 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: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.751E+011  hours   (1.146E+010 days)
    Half-Life from Model Lake : 3.001E+012  hours   (1.251E+011 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       1.22e-007       1.28         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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