ChemSpider 2D Image | 4,6-Dichloroquinazoline | C8H4Cl2N2

4,6-Dichloroquinazoline

  • Molecular FormulaC8H4Cl2N2
  • Average mass199.037 Da
  • Monoisotopic mass197.975159 Da
  • ChemSpider ID215253

More details:

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

4,6-Dichlorchinazolin [German] [ACD/IUPAC Name]
4,6-Dichloroquinazoline [ACD/IUPAC Name]
4,6-Dichloroquinazoline [French] [ACD/IUPAC Name]
7253-22-7 [RN]
Quinazoline, 4,6-dichloro- [ACD/Index Name]
"4,6-DICHLOROQUINAZOLINE"|"4,6-DICHLOROQUINAZOLINE"
[7253-22-7] [RN]
4,6-Dichloro-quinazoline
4,6-Dichloroquinazoline (en)
4,6-Dichloroquizoline
More...

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

MFCD00089492 [DBID]
CCRIS 4693 [DBID]
NSC58591 [DBID]
ZINC00397004 [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: 305.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 167.3±7.9 °C
    Index of Refraction: 1.671
    Molar Refractivity: 50.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.62
    ACD/KOC (pH 5.5): 544.45
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.62
    ACD/KOC (pH 7.4): 544.45
    Polar Surface Area: 26 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 133.9±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000403  (Modified Grain method)
    Subcooled liquid VP: 0.00191 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):  390.7
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.701E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -3.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2879
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3502
 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):  0.255 Pa (0.00191 mm Hg)
  Log Koa (Koawin est  ): 5.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  1.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000425 
       Mackay model           :  0.000942 
       Octanol/air (Koa) model:  1.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4108 E-12 cm3/molecule-sec
      Half-Life =    26.038 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533.3
      Log Koc:  2.727 

 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 = 1.152 (BCF = 14.19)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      85.13  hours   (3.547 days)
    Half-Life from Model Lake :       1047  hours   (43.62 days)

 Removal In Wastewater Treatment:
    Total removal:               3.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.75  percent
    Total to Air:                0.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.4             625          1000       
   Water     23.6            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 929 hr

    Click to predict properties on the Chemicalize site


    Advertisement