ChemSpider 2D Image | 2,3-Bis(4-methoxyphenyl)imidazo[1,2-a]pyrimidine | C20H17N3O2

2,3-Bis(4-methoxyphenyl)imidazo[1,2-a]pyrimidine

  • Molecular FormulaC20H17N3O2
  • Average mass331.368 Da
  • Monoisotopic mass331.132080 Da
  • ChemSpider ID134554

More details:






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

2,3-Bis(4-methoxyphenyl)imidazo[1,2-a]pyrimidin [German] [ACD/IUPAC Name]
2,3-Bis(4-methoxyphenyl)imidazo[1,2-a]pyrimidine [ACD/IUPAC Name]
2,3-Bis(4-méthoxyphényl)imidazo[1,2-a]pyrimidine [French] [ACD/IUPAC Name]
Imidazo(1,2-a)pyrimidine, 2,3-bis(4-methoxyphenyl)-
Imidazo[1,2-a]pyrimidine, 2,3-bis(4-methoxyphenyl)- [ACD/Index Name]
2,3-bis(p-methoxyphenyl)imidazo(1,2-a)pyrimidine
23908-73-8 [RN]
IMIDAZO[1,2-A]PYRIMIDINE,2,3-BIS(4-METHOXYPHENYL)-

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 144.02
ACD/KOC (pH 5.5): 1179.15
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.41
ACD/KOC (pH 7.4): 1329.73
Polar Surface Area: 49 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 271.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-009 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):  1.336
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.691E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -11.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8536
   Biowin2 (Non-Linear Model)     :   0.9427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2080
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0168
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 15.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.0630 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8818
      Log Koc:  3.945 

 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 = 2.707 (BCF = 508.8)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.522E+009  hours   (2.301E+008 days)
    Half-Life from Model Lake : 6.024E+010  hours   (2.51E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000555        3.33         1000       
   Water     10.2            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.39            8.1e+003     0          
     Persistence Time: 1.96e+003 hr




                    

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