ChemSpider 2D Image | SL-164 | C16H12Cl2N2O

SL-164

  • Molecular FormulaC16H12Cl2N2O
  • Average mass319.185 Da
  • Monoisotopic mass318.032654 Da
  • ChemSpider ID57049

More details:






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

3476-88-8 [RN]
4(3H)-Quinazolinone, 5-chloro-3-(4-chloro-2-methylphenyl)-2-methyl- [ACD/Index Name]
5-Chlor-3-(4-chlor-2-methylphenyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
5-Chloro-3-(4-chloro-2-methylphenyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
5-Chloro-3-(4-chloro-2-méthylphényl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
SL-164 [Wiki]
2-Methyl-3-(2'-methyl-4'-chlorophenyl)-5-chloro-4(3H)-quinazolinone
2-Methyl-3-(2'-methyl-4'-chlorphenyl)-5-chlor-4(3H)-chinazolinon [German]
4(3H)-Quinazolinone, 5-chloro-2-methyl-3-(4-chloro-2-methylphenyl)-
4(3H)-Quinazolinone, 5-chloro-3-(4-chloro-2-methylphenyl)-2-methyl- (9CI)
More...

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

BRN 0678918 [DBID]
SL 164 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.7±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 85.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 368.63
ACD/KOC (pH 5.5): 2392.02
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 368.66
ACD/KOC (pH 7.4): 2392.18
Polar Surface Area: 33 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 234.3±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 6.09E-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):  0.5143
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.963E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -7.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5666
   Biowin2 (Non-Linear Model)     :   0.1068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9850  (months      )
   Biowin4 (Primary Survey Model) :   3.2582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0185
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1069
 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):  8.12E-005 Pa (6.09E-007 mm Hg)
  Log Koa (Koawin est  ): 12.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0369 
       Octanol/air (Koa) model:  0.309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.572 
       Mackay model           :  0.747 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5771 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.352 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.009E+004
      Log Koc:  4.004 

 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 = 3.146 (BCF = 1398)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.505E+005  hours   (2.294E+004 days)
    Half-Life from Model Lake : 6.006E+006  hours   (2.503E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0165          4.48         1000       
   Water     6.7             1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.15e+003 hr




                    

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