ChemSpider 2D Image | 2-Amino-8-methyl-7,8-dihydro-4(1H)-pteridinone | C7H9N5O

2-Amino-8-methyl-7,8-dihydro-4(1H)-pteridinone

  • Molecular FormulaC7H9N5O
  • Average mass179.179 Da
  • Monoisotopic mass179.080704 Da
  • ChemSpider ID288534

More details:

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

2-Amino-8-methyl-7,8-dihydro-4(1H)-pteridinon [German] [ACD/IUPAC Name]
2-Amino-8-methyl-7,8-dihydro-4(1H)-pteridinone [ACD/IUPAC Name]
2-Amino-8-méthyl-7,8-dihydro-4(1H)-ptéridinone [French] [ACD/IUPAC Name]
2-amino-8-methyl-7,8-dihydropteridin-4(3H)-one
4(1H)-Pteridinone, 2-amino-7,8-dihydro-8-methyl- [ACD/Index Name]
2427-12-5 [RN]
2-AMINO-8-METHYL-7,8-DIHYDROPTERIDIN-4(1H)-ONE
4(1H)-Pteridinone, 2-amino-7,8-dihydro-8-methyl- (9CI)
CHEMBL577755

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

NSC295414 [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: 333.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.4±30.7 °C
Index of Refraction: 1.799
Molar Refractivity: 45.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.15
ACD/LogD (pH 5.5): -3.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 75.8±7.0 dyne/cm
Molar Volume: 106.3±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) =  -1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 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):  1e+006
       log Kow used: -1.65 (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]:  6.884E-015 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)         :   0.4570
   Biowin2 (Non-Linear Model)     :   0.1470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1268
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3989
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.6510 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 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): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1463
      Log Koc:  3.165 

 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: -1.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.138E+011  hours   (4.743E+009 days)
    Half-Life from Model Lake : 1.242E+012  hours   (5.175E+010 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       1.81e-007       1.47         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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