ChemSpider 2D Image | 2-(2,3-Dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyrimidine-3-carbaldehyde | C15H11N3O3

2-(2,3-Dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyrimidine-3-carbaldehyde

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID5485293

More details:

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

2-(2,3-Dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyrimidin-3-carbaldehyd [German] [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyrimidine-3-carbaldehyde [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyrimidine-3-carbaldéhyde [French] [ACD/IUPAC Name]
891767-45-6 [RN]
Imidazo[1,2-a]pyrimidine-3-carboxaldehyde, 2-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-IMIDAZO[1,2-A]PYRIMIDINE-3-CARBOXALDEHYDE
2-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-imidazo[1,2-a]pyrimidine-3-carbaldehyde
2-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)imidazo[1,2-a]pyrimidine-3-carbaldehyde
MFCD06825051 [MDL number]
QA-5372

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

ZINC04237907 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 75.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.01
ACD/KOC (pH 5.5): 140.31
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.02
ACD/KOC (pH 7.4): 140.43
Polar Surface Area: 66 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 60.8±7.0 dyne/cm
Molar Volume: 190.5±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-010  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  183.3
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -12.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1621
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7928  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7660
   Biowin6 (MITI Non-Linear Model):   0.7288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5021
 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):  6.19E-006 Pa (4.64E-008 mm Hg)
  Log Koa (Koawin est  ): 15.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5992 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.26
      Log Koc:  1.718 

 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 = 1.044 (BCF = 11.07)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.558E+011  hours   (1.482E+010 days)
    Half-Life from Model Lake : 3.881E+012  hours   (1.617E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       6.63e-007       3.23         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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