ChemSpider 2D Image | 3-sec-Butyl-11-(2-cyclohex-1-enyl-ethyl)-2-methyl-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4 -one | C25H29N5O

3-sec-Butyl-11-(2-cyclohex-1-enyl-ethyl)-2-methyl-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4 -one

  • Molecular FormulaC25H29N5O
  • Average mass415.531 Da
  • Monoisotopic mass415.237213 Da
  • ChemSpider ID2894277

More details:

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

3-sec-Butyl-11-(2-cyclohex-1-enyl-ethyl)-2-methyl-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4 -one
3-sec-Butyl-11-[2-(1-cyclohexen-1-yl)ethyl]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]chinoxalin-4-on [German] [ACD/IUPAC Name]
3-sec-Butyl-11-[2-(1-cyclohexen-1-yl)ethyl]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [ACD/IUPAC Name]
3-sec-Butyl-11-[2-(1-cyclohexén-1-yl)éthyl]-2-méthyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one [French] [ACD/IUPAC Name]
4H-Pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one, 11-[2-(1-cyclohexen-1-yl)ethyl]-3,11-dihydro-2-methyl-3-(1-methylpropyl)- [ACD/Index Name]
11-(2-cyclohex-1-enylethyl)-2-methyl-3-(methylpropyl)-3-hydroquinoxalino[2',3'-4,5]pyrrolo[2,3-d]pyrimidin-4-one
3-(butan-2-yl)-11-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
3-(sec-butyl)-11-(2-(cyclohex-1-en-1-yl)ethyl)-2-methyl-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4(11H)-one
3-sec-Butyl-11-(2-cyclohex-1-enyl-ethyl)-2-methyl-3,11-dihydro-1,3,5,10,11-pentaaza-benzo[b]fluoren-4-one
848918-49-0 [RN]

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

MLS000557856 [DBID]
SMR000148572 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 625.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 332.1±34.3 °C
    Index of Refraction: 1.684
    Molar Refractivity: 122.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 5.40
    ACD/BCF (pH 5.5): 7516.61
    ACD/KOC (pH 5.5): 20685.33
    ACD/LogD (pH 7.4): 5.40
    ACD/BCF (pH 7.4): 7539.77
    ACD/KOC (pH 7.4): 20749.09
    Polar Surface Area: 63 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 322.6±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  0.0008211
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -13.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7599
   Biowin2 (Non-Linear Model)     :   0.4500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2267  (months      )
   Biowin4 (Primary Survey Model) :   3.4536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1807
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9937
 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):  7.99E-009 Pa (5.99E-011 mm Hg)
  Log Koa (Koawin est  ): 19.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  376 
       Octanol/air (Koa) model:  7.43E+006 
   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 = 141.3599 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.691E+006
      Log Koc:  6.228 

 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 = 4.137 (BCF = 1.372e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.75E+011  hours   (3.229E+010 days)
    Half-Life from Model Lake : 8.455E+012  hours   (3.523E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       9.76e-005       0.473        1000       
   Water     1.87            1.44e+003    1000       
   Soil      46.6            2.88e+003    1000       
   Sediment  51.6            1.3e+004     0          
     Persistence Time: 5.59e+003 hr

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