ChemSpider 2D Image | 2-Methoxy-3-methyl-6-(1,2,3-trihydroxypropyl)-5,6-dihydro-4(3H)-pteridinone | C11H16N4O5

2-Methoxy-3-methyl-6-(1,2,3-trihydroxypropyl)-5,6-dihydro-4(3H)-pteridinone

  • Molecular FormulaC11H16N4O5
  • Average mass284.268 Da
  • Monoisotopic mass284.112061 Da
  • ChemSpider ID336138

More details:

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

2-Methoxy-3-methyl-6-(1,2,3-trihydroxypropyl)-5,6-dihydro-4(3H)-pteridinon [German] [ACD/IUPAC Name]
2-Methoxy-3-methyl-6-(1,2,3-trihydroxypropyl)-5,6-dihydro-4(3H)-pteridinone [ACD/IUPAC Name]
2-Méthoxy-3-méthyl-6-(1,2,3-trihydroxypropyl)-5,6-dihydro-4(3H)-ptéridinone [French] [ACD/IUPAC Name]
4(3H)-Pteridinone, 5,6-dihydro-2-methoxy-3-methyl-6-(1,2,3-trihydroxypropyl)- [ACD/Index Name]

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

AIDS160986 [DBID]
AIDS-160986 [DBID]
NCI60_021922 [DBID]
NCI60_021923 [DBID]
NSC663889 [DBID]
NSC663890 [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: 559.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 292.3±32.9 °C
Index of Refraction: 1.692
Molar Refractivity: 65.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -3.97
ACD/LogD (pH 5.5): -4.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 66.4±7.0 dyne/cm
Molar Volume: 171.5±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) =  -2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-011 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):  1.198e+005
       log Kow used: -2.59 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.277E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.59  (KowWin est)
  Log Kaw used:  -16.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4524
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0211  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0747  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.1133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4578
 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):  1.91E-009 Pa (1.43E-011 mm Hg)
  Log Koa (Koawin est  ): 14.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+003 
       Octanol/air (Koa) model:  49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.3712 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.134E+015  hours   (1.306E+014 days)
    Half-Life from Model Lake : 3.419E+016  hours   (1.424E+015 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       6.52e-007       1.78         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement