ChemSpider 2D Image | 2-(5,6,7,8-Tetrahydro-2-naphthalenyl)imidazo[1,2-a]pyrimidine | C16H15N3

2-(5,6,7,8-Tetrahydro-2-naphthalenyl)imidazo[1,2-a]pyrimidine

  • Molecular FormulaC16H15N3
  • Average mass249.310 Da
  • Monoisotopic mass249.126602 Da
  • ChemSpider ID5484055

More details:






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

2-(5,6,7,8-Tétrahydro-2-naphtalényl)imidazo[1,2-a]pyrimidine [French] [ACD/IUPAC Name]
2-(5,6,7,8-Tetrahydro-2-naphthalenyl)imidazo[1,2-a]pyrimidine [ACD/IUPAC Name]
2-(5,6,7,8-Tetrahydro-2-naphthalinyl)imidazo[1,2-a]pyrimidin [German] [ACD/IUPAC Name]
2-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazo[1,2-a]pyrimidine
887360-58-9 [RN]
Imidazo[1,2-a]pyrimidine, 2-(5,6,7,8-tetrahydro-2-naphthalenyl)- [ACD/Index Name]
MFCD07357621 [MDL number]
QA-8141

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

ZINC04235094 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 76.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 442.40
ACD/KOC (pH 5.5): 2343.14
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 746.57
ACD/KOC (pH 7.4): 3954.17
Polar Surface Area: 30 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 196.3±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  4.918
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.922E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -6.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6289
   Biowin2 (Non-Linear Model)     :   0.3701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1008
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2463
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.7194 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.113750 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.607 Hrs
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2978
      Log Koc:  3.474 

 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 = 2.623 (BCF = 420.1)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+005  hours   (5269 days)
    Half-Life from Model Lake :  1.38E+006  hours   (5.749E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0192          0.618        1000       
   Water     14.6            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  7.27            8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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