ChemSpider 2D Image | Furo[2,3-d]pyrimidine | C6H4N2O

Furo[2,3-d]pyrimidine

  • Molecular FormulaC6H4N2O
  • Average mass120.109 Da
  • Monoisotopic mass120.032364 Da
  • ChemSpider ID10703607

More details:

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

272-02-6 [RN]
Furo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
Furo[2,3-d]pyrimidine [ACD/Index Name] [ACD/IUPAC Name]
Furo[2,3-d]pyrimidine [French] [ACD/Index Name] [ACD/IUPAC Name]
"FURO[2,3-D]PYRIMIDINE"|"FURO[2,3-D]PYRIMIDINE"
Furo[2,3-d]pyrimidine (8CI,9CI)
MFCD22628140

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

Density: 1.3±0.1 g/cm3
Boiling Point: 187.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 71.8±13.8 °C
Index of Refraction: 1.620
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.89
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.89
Polar Surface Area: 39 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 92.8±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.109  (Modified Grain method)
    Subcooled liquid VP: 0.144 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):  3.857e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5767e+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 :   2.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.466E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -4.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6904
   Biowin2 (Non-Linear Model)     :   0.7864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9337  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3877
   Biowin6 (MITI Non-Linear Model):   0.3867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  19.2 Pa (0.144 mm Hg)
  Log Koa (Koawin est  ): 5.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-007 
       Octanol/air (Koa) model:  6.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-006 
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  5.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3000 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108
      Log Koc:  2.033 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2260  hours   (94.19 days)
    Half-Life from Model Lake : 2.475E+004  hours   (1031 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.824           6.88         1000       
   Water     45.6            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 362 hr

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