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ChemSpider 2D Image | Taniplon | C14H15N5O2

Taniplon

  • Molecular FormulaC14H15N5O2
  • Average mass285.301 Da
  • Monoisotopic mass285.122589 Da
  • ChemSpider ID2343126

More details:

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

106073-01-2 [RN]
5-Methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydroimidazo[1,2-a]chinazolin [German] [ACD/IUPAC Name]
5-Methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tetrahydroimidazo[1,2-a]quinazoline [ACD/IUPAC Name]
5-Méthoxy-2-(5-méthyl-1,2,4-oxadiazol-3-yl)-6,7,8,9-tétrahydroimidazo[1,2-a]quinazoline [French] [ACD/IUPAC Name]
6,7,8,9-Tetrahydro-5-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo[1,2-a]quinazoline
Imidazo[1,2-a]quinazoline, 6,7,8,9-tetrahydro-5-methoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)- [ACD/Index Name]
OKS0I0BBLP
Taniplon [INN] [Wiki]
3-{5-METHOXY-6H,7H,8H,9H-IMIDAZO[1,2-A]QUINAZOLIN-2-YL}-5-METHYL-1,2,4-OXADIAZOLE
5-Methoxy-2-(5-methyl-[1,2,4]oxadiazol-3-yl)-6,7,8,9-tetrahydro-imidazo[1,2-a]quinazoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6411 [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: 1.752
Molar Refractivity: 75.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.75
ACD/KOC (pH 5.5): 578.61
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.75
ACD/KOC (pH 7.4): 578.62
Polar Surface Area: 78 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 184.8±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-007 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):  23.84
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4930.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.716E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9076
   Biowin2 (Non-Linear Model)     :   0.9496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0367
   Biowin6 (MITI Non-Linear Model):   0.0237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0163
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 13.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  6.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0893 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  346.6
      Log Koc:  2.540 

 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 = 1.822 (BCF = 66.35)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.619E+008  hours   (2.341E+007 days)
    Half-Life from Model Lake :  6.13E+009  hours   (2.554E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.00011         1.22         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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