ChemSpider 2D Image | 5-Chloro-3H-quinazolin-4-one | C8H5ClN2O

5-Chloro-3H-quinazolin-4-one

  • Molecular FormulaC8H5ClN2O
  • Average mass180.591 Da
  • Monoisotopic mass180.009033 Da
  • ChemSpider ID313730

More details:

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

4(3H)-Quinazolinone, 5-chloro- [ACD/Index Name]
5-Chlor-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
5-Chloro-3H-quinazolin-4-one
5-Chloro-4(1H)-quinazolinone [ACD/IUPAC Name]
5-Chloro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
5-chloroquinazolin-4(3H)-one
60233-66-1 [RN]
MFCD02676498 [MDL number]
(2S)-2-aminopropanamide
[60233-66-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2484/0105570 [DBID]
AIDS130462 [DBID]
AIDS-130462 [DBID]
CCRIS 4693 [DBID]
NCI60_004526 [DBID]
NSC601362 [DBID]
ZINC00035066 [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: 408.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.0±24.0 °C
    Index of Refraction: 1.688
    Molar Refractivity: 45.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.29
    ACD/KOC (pH 5.5): 129.85
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.28
    ACD/KOC (pH 7.4): 129.62
    Polar Surface Area: 41 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 120.3±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-007  (Modified Grain method)
    Subcooled liquid VP: 5.77E-006 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):  5024
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -7.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2454
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0605
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0908
 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):  0.000769 Pa (5.77E-006 mm Hg)
  Log Koa (Koawin est  ): 9.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0039 
       Octanol/air (Koa) model:  0.000359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.0279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3972 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  630.5
      Log Koc:  2.800 

 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 = 0.235 (BCF = 1.718)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+006  hours   (1.21E+005 days)
    Half-Life from Model Lake : 3.167E+007  hours   (1.32E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00391         5.65         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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