ChemSpider 2D Image | 8-Chloro[1,3]dioxolo[4,5-g]quinazoline | C9H5ClN2O2

8-Chloro[1,3]dioxolo[4,5-g]quinazoline

  • Molecular FormulaC9H5ClN2O2
  • Average mass208.601 Da
  • Monoisotopic mass208.003952 Da
  • ChemSpider ID13518228

More details:

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

1,3-Dioxolo[4,5-g]quinazoline, 8-chloro- [ACD/Index Name]
72700-23-3 [RN]
8-Chlor[1,3]dioxolo[4,5-g]chinazolin [German] [ACD/IUPAC Name]
8-Chloro[1,3]dioxolo[4,5-g]quinazoline [ACD/IUPAC Name]
8-Chloro[1,3]dioxolo[4,5-g]quinazoline [French] [ACD/IUPAC Name]
8-CHLORO-[1,3]DIOXOLO[4,5-G]QUINAZOLINE
MFCD09835373 [MDL number]
(2R,5S)-5-Benzyl-1-(tert-butoxycarbonyl)piperidine-2-carboxylic acid
[72700-23-3] [RN]
1,3-Dioxolo[4,5-g]quinazoline,8-chloro-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 360.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 171.7±26.5 °C
    Index of Refraction: 1.698
    Molar Refractivity: 51.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.15
    ACD/KOC (pH 5.5): 195.54
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.15
    ACD/KOC (pH 7.4): 195.55
    Polar Surface Area: 44 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 74.1±3.0 dyne/cm
    Molar Volume: 133.1±3.0 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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000335 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):  1097
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -6.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7296
   Biowin2 (Non-Linear Model)     :   0.9261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5326
   Biowin6 (MITI Non-Linear Model):   0.3838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3835
 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):  0.0447 Pa (0.000335 mm Hg)
  Log Koa (Koawin est  ): 8.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-005 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00242 
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  0.00204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8347 E-12 cm3/molecule-sec
      Half-Life =     0.987 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.6
      Log Koc:  2.011 

 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 = 0.703 (BCF = 5.051)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.456E+004  hours   (2273 days)
    Half-Life from Model Lake : 5.953E+005  hours   (2.48E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.141           23.7         1000       
   Water     27.5            900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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