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

2-(4-Bromophenyl)-4-(4-morpholinyl)quinazoline

  • Molecular FormulaC18H16BrN3O
  • Average mass370.243 Da
  • Monoisotopic mass369.047668 Da
  • ChemSpider ID1482633

More details:

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

2-(4-Bromophenyl)-4-(4-morpholinyl)quinazoline [ACD/IUPAC Name]
2-(4-Bromophényl)-4-(4-morpholinyl)quinazoline [French] [ACD/IUPAC Name]
2-(4-bromophenyl)-4-(morpholin-4-yl)quinazoline
2-(4-Bromphenyl)-4-(4-morpholinyl)chinazolin [German] [ACD/IUPAC Name]
Quinazoline, 2-(4-bromophenyl)-4-(4-morpholinyl)- [ACD/Index Name]
2-(4-Bromo-phenyl)-4-morpholin-4-yl-quinazoline
352657-23-9 [RN]
4-[2-(4-bromophenyl)quinazolin-4-yl]morpholine
AC1LYTLN
AGN-PC-0KAF8Y
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02316936 [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: 444.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.3±28.7 °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: 3.41
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 9.17
    ACD/KOC (pH 5.5): 46.12
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 326.54
    ACD/KOC (pH 7.4): 1641.69
    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) =  4.57

 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):  0.5835
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.268E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -10.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0917
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9815  (months      )
   Biowin4 (Primary Survey Model) :   2.8623  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1613
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7395
 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  ): 14.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7117 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 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 = 2.819 (BCF = 659.4)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+009  hours   (4.946E+007 days)
    Half-Life from Model Lake : 1.295E+010  hours   (5.396E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       6.16e-005       2.68         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.73            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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