Found 170 results

Search term: MF = 'C_{27}H_{20}ClN_{5}O'
ChemSpider 2D Image | 3-Benzyl-11-(3-chlorophenyl)-2-ethyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one | C27H20ClN5O

3-Benzyl-11-(3-chlorophenyl)-2-ethyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one

  • Molecular FormulaC27H20ClN5O
  • Average mass465.934 Da
  • Monoisotopic mass465.135651 Da
  • ChemSpider ID1504954

More details:

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

3-Benzyl-11-(3-chlorophenyl)-2-ethyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-Benzyl-11-(3-chlorophényl)-2-éthyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [French] [ACD/IUPAC Name]
3-Benzyl-11-(3-chlorphenyl)-2-ethyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
4H-Pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one, 11-(3-chlorophenyl)-2-ethyl-3,11-dihydro-3-(phenylmethyl)- [ACD/Index Name]
11-(3-chlorophenyl)-2-ethyl-3-benzyl-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
378767-38-5 [RN]
3-Benzyl-11-(3-chloro-phenyl)-2-ethyl-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
3-benzyl-11-(3-chlorophenyl)-2-ethyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 634.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.4±34.3 °C
    Index of Refraction: 1.726
    Molar Refractivity: 134.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.92
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 6571.64
    ACD/KOC (pH 5.5): 18804.01
    ACD/LogD (pH 7.4): 5.33
    ACD/BCF (pH 7.4): 6573.33
    ACD/KOC (pH 7.4): 18808.84
    Polar Surface Area: 63 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 337.1±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-015  (Modified Grain method)
    Subcooled liquid VP: 3.09E-012 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):  0.005434
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.750E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -13.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4763
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6759  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5251
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2922
 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):  4.12E-010 Pa (3.09E-012 mm Hg)
  Log Koa (Koawin est  ): 20.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E+003 
       Octanol/air (Koa) model:  3.75E+007 
   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 =  51.0170 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2.321E+006
      Log Koc:  6.366 

 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 = 4.112 (BCF = 1.295e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.434E+012  hours   (1.848E+011 days)
    Half-Life from Model Lake : 4.838E+013  hours   (2.016E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.000165        3.64         1000       
   Water     0.962           4.32e+003    1000       
   Soil      57.4            8.64e+003    1000       
   Sediment  41.6            3.89e+004    0          
     Persistence Time: 1.36e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement