Found 1268 results

Search term: MF = 'C_{18}H_{16}BrN_{3}O'
ChemSpider 2D Image | 6-Bromo-2-(4-morpholinyl)-4-phenylquinazoline | C18H16BrN3O

6-Bromo-2-(4-morpholinyl)-4-phenylquinazoline

  • Molecular FormulaC18H16BrN3O
  • Average mass370.243 Da
  • Monoisotopic mass369.047668 Da
  • ChemSpider ID911804

More details:

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

6-Brom-2-(4-morpholinyl)-4-phenylchinazolin [German] [ACD/IUPAC Name]
6-Bromo-2-(4-morpholinyl)-4-phenylquinazoline [ACD/IUPAC Name]
6-Bromo-2-(4-morpholinyl)-4-phénylquinazoline [French] [ACD/IUPAC Name]
6-bromo-2-(morpholin-4-yl)-4-phenylquinazoline
6-Bromo-2-morpholin-4-yl-4-phenyl-quinazoline
Quinazoline, 6-bromo-2-(4-morpholinyl)-4-phenyl- [ACD/Index Name]
202827-83-6 [RN]
4-(6-bromo-4-phenylquinazolin-2-yl)morpholine
MFCD00197402

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

BAS 00899704 [DBID]
ChemDiv1_000124 [DBID]
ZINC00753981 [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: 538.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.6±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 639.41
    ACD/KOC (pH 5.5): 3165.23
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 949.51
    ACD/KOC (pH 7.4): 4700.33
    Polar Surface Area: 38 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 254.8±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  0.7878
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.864E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -6.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0364
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0035  (months      )
   Biowin4 (Primary Survey Model) :   2.8672  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1613
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5213
 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):  1.14E-005 Pa (8.54E-008 mm Hg)
  Log Koa (Koawin est  ): 11.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  0.0469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6685 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.443E+004
      Log Koc:  4.159 

 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 = 2.702 (BCF = 503)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.343E+005  hours   (1.393E+004 days)
    Half-Life from Model Lake : 3.647E+006  hours   (1.52E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0499          2.96         1000       
   Water     10.7            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  8.76            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement