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Search term: REOYRGRFFIRARM (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-Imidazo[1,2-a]pyrimidin-2-yl-chromen-2-one | C15H9N3O2

3-Imidazo[1,2-a]pyrimidin-2-yl-chromen-2-one

  • Molecular FormulaC15H9N3O2
  • Average mass263.251 Da
  • Monoisotopic mass263.069489 Da
  • ChemSpider ID569075

More details:

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

2H-1-Benzopyran-2-one, 3-imidazo[1,2-a]pyrimidin-2-yl- [ACD/Index Name]
3-(Imidazo[1,2-a]pyrimidin-2-yl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(Imidazo[1,2-a]pyrimidin-2-yl)-2H-chromen-2-one [ACD/IUPAC Name]
3-(Imidazo[1,2-a]pyrimidin-2-yl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-Imidazo[1,2-a]pyrimidin-2-yl-chromen-2-one

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

BAS 01290081 [DBID]
MLS000032515 [DBID]
SMR000010331 [DBID]
ZINC00244957 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.734
Molar Refractivity: 73.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.46
ACD/KOC (pH 5.5): 362.09
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.36
ACD/KOC (pH 7.4): 400.43
Polar Surface Area: 56 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 184.0±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-010  (Modified Grain method)
    Subcooled liquid VP: 5.69E-008 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):  377.1
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1322.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.210E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -10.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7964
   Biowin2 (Non-Linear Model)     :   0.9661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7576  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3446
   Biowin6 (MITI Non-Linear Model):   0.1627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1710
 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):  7.59E-006 Pa (5.69E-008 mm Hg)
  Log Koa (Koawin est  ): 12.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  1.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1512 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.940 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.6
      Log Koc:  2.600 

 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 = 0.854 (BCF = 7.144)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.759E+009  hours   (7.33E+007 days)
    Half-Life from Model Lake : 1.919E+010  hours   (7.996E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.00023         0.852        1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 711 hr

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