ChemSpider 2D Image | 2-amino-6-methyl-7,8-dihydropteridin-4-ol | C7H9N5O

2-amino-6-methyl-7,8-dihydropteridin-4-ol

  • Molecular FormulaC7H9N5O
  • Average mass179.179 Da
  • Monoisotopic mass179.080704 Da
  • ChemSpider ID274140

More details:

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

2-Amino-6-methyl-7,8-dihydro-4(1H)-pteridinon [German] [ACD/IUPAC Name]
2-Amino-6-methyl-7,8-dihydro-4(1H)-pteridinone [ACD/IUPAC Name]
2-Amino-6-méthyl-7,8-dihydro-4(1H)-ptéridinone [French] [ACD/IUPAC Name]
2-Amino-6-methyl-7,8-dihydropteridin-4(3H)-one
2-amino-6-methyl-7,8-dihydropteridin-4-ol
4(1H)-Pteridinone, 2-amino-7,8-dihydro-6-methyl- [ACD/Index Name]
16280-50-5 [RN]
17377-13-8 [RN]
2-Amino-6-methyl-7,8-dihydro-3H-pteridin-4-one
2-amino-6-methyl-7,8-dihydropteridin-4(1H)-one
More...

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

NSC212476 [DBID]
NSC71843 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 323.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.6±30.7 °C
Index of Refraction: 1.843
Molar Refractivity: 44.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -3.27
ACD/LogD (pH 5.5): -3.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 79.5±7.0 dyne/cm
Molar Volume: 100.2±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) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-009  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  2.201e+005
       log Kow used: -0.70 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-014 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)         :   0.8161
   Biowin2 (Non-Linear Model)     :   0.8284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8276  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2325
   Biowin6 (MITI Non-Linear Model):   0.0644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8138
 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):  6.79E-005 Pa (5.09E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.1673 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 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): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1907
      Log Koc:  3.280 

 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: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.496E+010  hours   (3.124E+009 days)
    Half-Life from Model Lake : 8.178E+011  hours   (3.407E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.89e-007       1.53         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


Advertisement