ChemSpider 2D Image | 6,7-Dichloro-3-hydroxy-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one | C10H7Cl2N3O2

6,7-Dichloro-3-hydroxy-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one

  • Molecular FormulaC10H7Cl2N3O2
  • Average mass272.087 Da
  • Monoisotopic mass270.991547 Da
  • ChemSpider ID9754683

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

6,7-Dichlor-3-hydroxy-5,10-dihydroimidazo[2,1-b]chinazolin-2(3H)-on [German] [ACD/IUPAC Name]
6,7-Dichloro-3-hydroxy-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one [ACD/IUPAC Name]
6,7-Dichloro-3-hydroxy-5,10-dihydroimidazo[2,1-b]quinazolin-2(3H)-one [French] [ACD/IUPAC Name]
Imidazo[2,1-b]quinazolin-2(3H)-one, 6,7-dichloro-5,10-dihydro-3-hydroxy- [ACD/Index Name]
3754-19-6 [RN]
3-Hydroxy Anagrelide
3-HydroxyAnagrelide
6,7-Dichloro-3-hydroxy-1,5 dihydro-imidazo[2,1-b]quinazolin-2-one
6,7-dichloro-3-hydroxy-1H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
6,7-DICHLORO-3-HYDROXY-2H,3H,5H,10H-IMIDAZO[2,1-B]QUINAZOLIN-2-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 435.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 217.1±31.5 °C
    Index of Refraction: 1.827
    Molar Refractivity: 62.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.28
    ACD/KOC (pH 5.5): 158.07
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.23
    ACD/KOC (pH 7.4): 157.02
    Polar Surface Area: 65 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 76.7±7.0 dyne/cm
    Molar Volume: 141.5±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) =  -1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-012  (Modified Grain method)
    Subcooled liquid VP: 2.72E-010 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):  7.009e+005
       log Kow used: -1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   6.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.87  (KowWin est)
  Log Kaw used:  -9.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5540
   Biowin2 (Non-Linear Model)     :   0.0310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1105
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7119
 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):  3.63E-008 Pa (2.72E-010 mm Hg)
  Log Koa (Koawin est  ): 7.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.7 
       Octanol/air (Koa) model:  1.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.5768 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.282664 E-17 cm3/molecule-sec
      Half-Life =     4.054 Days (at 7E11 mol/cm3)
      Half-Life =     97.303 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  179
      Log Koc:  2.253 

 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: -1.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.55E+008  hours   (6.459E+006 days)
    Half-Life from Model Lake : 1.691E+009  hours   (7.046E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0895          1.62         1000       
   Water     51.4            900          1000       
   Soil      48.4            1.8e+003     1000       
   Sediment  0.0986          8.1e+003     0          
     Persistence Time: 672 hr

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