ChemSpider 2D Image | 2-Amino-5,6-dimethyl-5,6,7,8-tetrahydro-4(1H)-pteridinone | C8H13N5O

2-Amino-5,6-dimethyl-5,6,7,8-tetrahydro-4(1H)-pteridinone

  • Molecular FormulaC8H13N5O
  • Average mass195.222 Da
  • Monoisotopic mass195.112015 Da
  • ChemSpider ID134575

More details:

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

2-Amino-5,6-dimethyl-5,6,7,8-tetrahydro-4(1H)-pteridinon [German] [ACD/IUPAC Name]
2-Amino-5,6-dimethyl-5,6,7,8-tetrahydro-4(1H)-pteridinone [ACD/IUPAC Name]
2-Amino-5,6-diméthyl-5,6,7,8-tétrahydro-4(1H)-ptéridinone [French] [ACD/IUPAC Name]
4(1H)-Pteridinone, 2-amino-5,6,7,8-tetrahydro-5,6-dimethyl- [ACD/Index Name]
25239-84-3 [RN]
2-Amino-4-hydroxy-5,6-dimethyl-5,6,7,8-tetrahydropteridine
5,6-Dimethyl-5,6,7,8-tetrahydropterin
H4Dmp

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

Density: 1.6±0.1 g/cm3
Boiling Point: 333.2±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: 155.3±30.7 °C
Index of Refraction: 1.756
Molar Refractivity: 49.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 83 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 64.7±7.0 dyne/cm
Molar Volume: 121.6±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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-009  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  1e+006
       log Kow used: -1.84 (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]:  2.145E-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)         :   0.6032
   Biowin2 (Non-Linear Model)     :   0.2939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1128
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3012
 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):  5.96E-005 Pa (4.47E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.6238 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 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): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1365
      Log Koc:  3.135 

 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: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.814E+011  hours   (1.589E+010 days)
    Half-Life from Model Lake : 4.161E+012  hours   (1.734E+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       1.06e-007       0.998        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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