ChemSpider 2D Image | Furo[3,2-d]pyrimidine-2,4-diol | C6H4N2O3

Furo[3,2-d]pyrimidine-2,4-diol

  • Molecular FormulaC6H4N2O3
  • Average mass152.108 Da
  • Monoisotopic mass152.022186 Da
  • ChemSpider ID9739273

More details:






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

2,4-Dihydroxyfuro[3,2-d]pyrimidine
956034-06-3 [RN]
Furo[3,2-d]pyrimidin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
Furo[3,2-d]pyrimidine-2,4(1H,3H)-dione [ACD/Index Name] [ACD/IUPAC Name]
Furo[3,2-d]pyrimidine-2,4(1H,3H)-dione [French] [ACD/IUPAC Name]
Furo[3,2-d]pyrimidine-2,4-diol [ACD/Index Name] [ACD/IUPAC Name]
Furo[3,2-d]pyrimidine-2,4-diol [French] [ACD/Index Name] [ACD/IUPAC Name]
[956034-06-3]
1-(2-Ethoxyphenyl)ethanone [ACD/IUPAC Name]
1H-furo[3,2-d]pyrimidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-17124]
    • Safety:

      20/21/22 Novochemy [NC-17124]
      20/21/36/37/39 Novochemy [NC-17124]
      GHS07; GHS09 Novochemy [NC-17124]
      H332; H403 Novochemy [NC-17124]
      P309+P311; P211; P242 Novochemy [NC-17124]
      Warning Novochemy [NC-17124]
      Xn Novochemy [NC-17124]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 468.5±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 237.2±29.6 °C
Index of Refraction: 1.745
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -3.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 99.9±3.0 dyne/cm
Molar Volume: 89.7±3.0 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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-007  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  4367
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -8.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2760
   Biowin6 (MITI Non-Linear Model):   0.1645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  0.000869 Pa (6.52E-006 mm Hg)
  Log Koa (Koawin est  ): 8.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00345 
       Octanol/air (Koa) model:  9.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.00726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.164 (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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+007  hours   (5.634E+005 days)
    Half-Life from Model Lake : 1.475E+008  hours   (6.147E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.00144         1.28         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 579 hr




                    

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