ChemSpider 2D Image | BL-3459 FREE BASE | C11H11N3O

BL-3459 FREE BASE

  • Molecular FormulaC11H11N3O
  • Average mass201.225 Da
  • Monoisotopic mass201.090210 Da
  • ChemSpider ID113548

More details:

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

58579-77-4 [RN]
6-Methyl-5,10-dihydroimidazo[2,1-b]chinazolin-2(3H)-on [German] [ACD/IUPAC Name]
6-Methyl-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one [ACD/IUPAC Name]
6-Méthyl-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one [French] [ACD/IUPAC Name]
BL-3459 FREE BASE
Imidazo[2,1-b]quinazolin-2(3H)-one, 5,10-dihydro-6-methyl- [ACD/Index Name]
50608-63-4 [RN]
52204-35-0 [RN]
6-Methyl-1,5-dihydro-imidazo[2,1-b]quinazolin-2-one
6-METHYL-1H,2H,3H,5H-IMIDAZOLIDINO[2,1-B]QUINAZOLIN-2-ONE
More...

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

60377802TQ [DBID]
BL-3459 [DBID]
NSC288022 [DBID]
UNII:60377802TQ [DBID]
UNII-60377802TQ [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: 327.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 151.6±30.7 °C
Index of Refraction: 1.732
Molar Refractivity: 56.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.24
ACD/KOC (pH 5.5): 79.28
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.45
ACD/KOC (pH 7.4): 84.45
Polar Surface Area: 45 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 140.8±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-008  (Modified Grain method)
    Subcooled liquid VP: 8.43E-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):  9.175e+004
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5373e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.223E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -10.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4727
   Biowin2 (Non-Linear Model)     :   0.2353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0141
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2271
 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):  0.000112 Pa (8.43E-007 mm Hg)
  Log Koa (Koawin est  ): 10.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.00463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.491 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.6666 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1577
      Log Koc:  3.198 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+009  hours   (6.408E+007 days)
    Half-Life from Model Lake : 1.678E+010  hours   (6.991E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.74e-005       1.66         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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