ChemSpider 2D Image | 2-Chloromethyl-6-methyl-4-phenyl-quinazoline 3-oxide | C16H13ClN2O

2-Chloromethyl-6-methyl-4-phenyl-quinazoline 3-oxide

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID646484

More details:






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

2-(Chlormethyl)-6-methyl-4-phenylchinazolin-3-oxid [German] [ACD/IUPAC Name]
2-(Chloromethyl)-6-methyl-4-phenylquinazoline 3-oxide [ACD/IUPAC Name]
2-Chloromethyl-6-methyl-4-phenyl-quinazoline 3-oxide
3-Oxyde de 2-(chlorométhyl)-6-méthyl-4-phénylquinazoline [French] [ACD/IUPAC Name]
Quinazoline, 2-(chloromethyl)-6-methyl-4-phenyl-, 3-oxide [ACD/Index Name]
2-(chloromethyl)-6-methyl-3-oxido-4-phenylquinazolin-3-ium
2-(Chloromethyl)-6-methyl-4-phenyl-quinazoline 3-oxide
94206-84-5 [RN]

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

BAS 00163884 [DBID]
EU-0033914 [DBID]
ZINC00175523 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 479.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 244.0±29.3 °C
Index of Refraction: 1.635
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.27
ACD/KOC (pH 5.5): 409.09
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.27
ACD/KOC (pH 7.4): 409.09
Polar Surface Area: 38 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 225.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 6.15E-008 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):  9.341
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48602 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.468E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6829
   Biowin2 (Non-Linear Model)     :   0.3715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0854
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1029
 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):  8.2E-006 Pa (6.15E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2798 E-12 cm3/molecule-sec
      Half-Life =     1.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.569E+004
      Log Koc:  4.818 

 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 = 2.186 (BCF = 153.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.215E+007  hours   (9.23E+005 days)
    Half-Life from Model Lake : 2.416E+008  hours   (1.007E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00623         35.3         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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