ChemSpider 2D Image | 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN | C8H11N5O2

7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN

  • Molecular FormulaC8H11N5O2
  • Average mass209.205 Da
  • Monoisotopic mass209.091278 Da
  • ChemSpider ID2587098

More details:






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

2-Amino-7,7-dimethyl-1,5,7,8-tetrahydro-4,6-pteridindion [German] [ACD/IUPAC Name]
2-Amino-7,7-dimethyl-1,5,7,8-tetrahydro-4,6-pteridinedione [ACD/IUPAC Name]
2-Amino-7,7-diméthyl-1,5,7,8-tétrahydro-4,6-ptéridinedione [French] [ACD/IUPAC Name]
4,6-Pteridinedione, 2-amino-1,5,7,8-tetrahydro-7,7-dimethyl- [ACD/Index Name]
7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN
2-amino-6-hydroxy-7,7-dimethyl-3,4,7,8-tetrahydropteridin-4-one
2-amino-6-hydroxy-7,7-dimethyl-3,8-dihydropteridin-4-one
ROI

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

PH7 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.795
Molar Refractivity: 50.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -2.08
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.05
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.64
Polar Surface Area: 109 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 77.8±7.0 dyne/cm
Molar Volume: 118.2±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) =  -2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 3.3E-009 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):  1.504e+005
       log Kow used: -2.22 (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 :   2.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.844E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.22  (KowWin est)
  Log Kaw used:  -13.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8280
   Biowin2 (Non-Linear Model)     :   0.8924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3181
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0479
 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):  4.4E-007 Pa (3.3E-009 mm Hg)
  Log Koa (Koawin est  ): 10.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.8768 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  543.5
      Log Koc:  2.735 

 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: -2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.619E+011  hours   (1.508E+010 days)
    Half-Life from Model Lake : 3.948E+012  hours   (1.645E+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       1.34e-005       1.57         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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