Found 1218 results

Search term: MF = 'C_{25}H_{21}ClN_{4}O_{2}'
ChemSpider 2D Image | {3-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}(4-morpholinyl)methanone | C25H21ClN4O2

{3-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}(4-morpholinyl)methanone

  • Molecular FormulaC25H21ClN4O2
  • Average mass444.913 Da
  • Monoisotopic mass444.135315 Da
  • ChemSpider ID950687

More details:

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

{3-[(6-Chlor-4-phenyl-2-chinazolinyl)amino]phenyl}(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
{3-[(6-Chloro-4-phenyl-2-quinazolinyl)amino]phenyl}(4-morpholinyl)methanone [ACD/IUPAC Name]
{3-[(6-Chloro-4-phényl-2-quinazolinyl)amino]phényl}(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
{3-[(6-Chloro-4-phenylquinazolin-2-yl)amino]phenyl}(morpholin-4-yl)methanone
Methanone, [3-[(6-chloro-4-phenyl-2-quinazolinyl)amino]phenyl]-4-morpholinyl- [ACD/Index Name]
(3-((6-chloro-4-phenylquinazolin-2-yl)amino)phenyl)(morpholino)methanone
(3-{[(2E)-6-chloro-4-phenylquinazolin-2(3H)-ylidene]amino}phenyl)(morpholin-4-yl)methanone
[3-(6-Chloro-4-phenyl-3H-quinazolin-2-ylideneamino)-phenyl]-morpholin-4-yl-methanone
[3-(6-Chloro-4-phenyl-quinazolin-2-ylamino)-phenyl]-morpholin-4-yl-methanone
[3-[(6-CHLORO-4-PHENYLQUINAZOLIN-2-YL)AMINO]PHENYL]-MORPHOLIN-4-YLMETHANONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01130834 [DBID]
BIM-0030217.P001 [DBID]
CBMicro_030372 [DBID]
CDS1_004708 [DBID]
DivK1c_005748 [DBID]
EU-0039250 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 678.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.6±3.0 kJ/mol
    Flash Point: 364.4±34.3 °C
    Index of Refraction: 1.692
    Molar Refractivity: 126.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1145.35
    ACD/KOC (pH 5.5): 5027.48
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1453.53
    ACD/KOC (pH 7.4): 6380.25
    Polar Surface Area: 67 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 64.0±3.0 dyne/cm
    Molar Volume: 329.4±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-014  (Modified Grain method)
    Subcooled liquid VP: 1.45E-011 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):  0.5823
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.795E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -14.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1104
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8335  (months      )
   Biowin4 (Primary Survey Model) :   3.1327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4574
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0762
 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):  1.93E-009 Pa (1.45E-011 mm Hg)
  Log Koa (Koawin est  ): 18.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+003 
       Octanol/air (Koa) model:  4.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0105 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.166E+004
      Log Koc:  4.501 

 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 = 2.402 (BCF = 252.2)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.125E+012  hours   (3.385E+011 days)
    Half-Life from Model Lake : 8.863E+013  hours   (3.693E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       8.26e-005       1.97         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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