ChemSpider 2D Image | 5556 | C11H10ClN3O

5556

  • Molecular FormulaC11H10ClN3O
  • Average mass235.670 Da
  • Monoisotopic mass235.051239 Da
  • ChemSpider ID5036286
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-6-Chlor-3-methyl-1,5-dihydroimidazo[2,1-b]chinazolin-2(3H)-on [German] [ACD/IUPAC Name]
(3R)-6-Chloro-3-methyl-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one [ACD/IUPAC Name]
(3R)-6-Chloro-3-méthyl-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one [French] [ACD/IUPAC Name]
(3R)-6-Chloro-3-methyl-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one
(R)-6-Chloro-1,5-dihydro-3-methylimidazo(2,1-b)quinazolin-2(3H)-one
(R)-6-Chloro-1,5-dihydro-3-methylimidazo[2,1-b]quinazolin-2(3H)-one
5556
70018-51-8 [RN]
D1Q7F6C2FP
Imidazo(2,1-b)quinazolin-2(3H)-one, 6-chloro-1,5-dihydro-3-methyl-, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0100980 [DBID]
Lopac-Q-3504 [DBID]
NCGC00015875-01 [DBID]
Q3504_SIGMA [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.746
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.31
ACD/KOC (pH 5.5): 233.83
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.31
ACD/KOC (pH 7.4): 233.83
Polar Surface Area: 45 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 150.1±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-009  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  6.287e+004
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9109e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.567E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -9.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5240
   Biowin2 (Non-Linear Model)     :   0.1006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0632
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4407
 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):  6.49E-005 Pa (4.87E-007 mm Hg)
  Log Koa (Koawin est  ): 9.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  0.000647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.0492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.5707 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.927895 E-17 cm3/molecule-sec
      Half-Life =     1.235 Days (at 7E11 mol/cm3)
      Half-Life =     29.641 Hrs
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7259
      Log Koc:  3.861 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.436E+008  hours   (1.015E+007 days)
    Half-Life from Model Lake : 2.657E+009  hours   (1.107E+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       0.00017         1.58         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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