ChemSpider 2D Image | 2-[(2-furanylmethylthio)methyl]imidazo[1,2-a]pyrimidine | C12H11N3OS

2-[(2-furanylmethylthio)methyl]imidazo[1,2-a]pyrimidine

  • Molecular FormulaC12H11N3OS
  • Average mass245.300 Da
  • Monoisotopic mass245.062286 Da
  • ChemSpider ID2270718

More details:

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

2-[(2-furanylmethylthio)methyl]imidazo[1,2-a]pyrimidine
2-{[(2-Furylmethyl)sulfanyl]methyl}imidazo[1,2-a]pyrimidin [German] [ACD/IUPAC Name]
2-{[(2-Furylmethyl)sulfanyl]methyl}imidazo[1,2-a]pyrimidine [ACD/IUPAC Name]
2-{[(2-Furylméthyl)sulfanyl]méthyl}imidazo[1,2-a]pyrimidine [French] [ACD/IUPAC Name]
Imidazo[1,2-a]pyrimidine, 2-[[(2-furanylmethyl)thio]methyl]- [ACD/Index Name]

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

Enamine_003836 [DBID]
MLS000097667 [DBID]
SMR000061558 [DBID]
ZINC03242448 [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: 1.691
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 15.72
ACD/KOC (pH 5.5): 215.21
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.39
ACD/KOC (pH 7.4): 361.45
Polar Surface Area: 69 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 181.5±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-007  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  204.8
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2058.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.427E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -9.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6308
   Biowin2 (Non-Linear Model)     :   0.3835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0715
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1534
 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):  0.000531 Pa (3.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.3613 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1473
      Log Koc:  3.168 

 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 = 1.183 (BCF = 15.25)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+008  hours   (4.308E+006 days)
    Half-Life from Model Lake : 1.128E+009  hours   (4.699E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       9.31e-005       1.24         1000       
   Water     16.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

Click to predict properties on the Chemicalize site


Advertisement