ChemSpider 2D Image | 4,6-dimethylfuro[2,3-d]pyrimidin-2-ol | C8H8N2O2

4,6-dimethylfuro[2,3-d]pyrimidin-2-ol

  • Molecular FormulaC8H8N2O2
  • Average mass164.161 Da
  • Monoisotopic mass164.058578 Da
  • ChemSpider ID690653

More details:






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

4,6-Dimethylfuro[2,3-d]pyrimidin-2(3H)-on [German] [ACD/IUPAC Name]
4,6-Dimethylfuro[2,3-d]pyrimidin-2(3H)-one [ACD/IUPAC Name]
4,6-Diméthylfuro[2,3-d]pyrimidin-2(3H)-one [French] [ACD/IUPAC Name]
4,6-dimethylfuro[2,3-d]pyrimidin-2-ol
Furo[2,3-d]pyrimidin-2(3H)-one, 4,6-dimethyl- [ACD/Index Name]
Furo[2,3-d]pyrimidin-2-ol, 4,6-dimethyl-
22727-41-9 [RN]
4,6-dimethyl-3H-furo[2,3-d]pyrimidin-2-one
4,6-Dimethyl-furo[2,3-d]pyrimidin-2-ol
c8h8n2o2

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

AE-848/31942052 [DBID]
ZINC00289761 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 42.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.41
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.15
Polar Surface Area: 51 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 115.7±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000497 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):  2119
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0171e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.911E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -5.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.6632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8364  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2308
   Biowin6 (MITI Non-Linear Model):   0.1047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  0.0663 Pa (0.000497 mm Hg)
  Log Koa (Koawin est  ): 5.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-005 
       Octanol/air (Koa) model:  2.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00163 
       Mackay model           :  0.00361 
       Octanol/air (Koa) model:  1.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.5720 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.112488 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.644 Min
   Fraction sorbed to airborne particulates (phi): 0.00262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.6
      Log Koc:  2.247 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.678E+004  hours   (699.3 days)
    Half-Life from Model Lake : 1.832E+005  hours   (7633 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.02            0.141        1000       
   Water     47              360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 348 hr




                    

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