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Search term: MF = 'C_{25}H_{19}N_{3}O_{2}'
ChemSpider 2D Image | 7-Isobutyl-14H-benzo[7',8']chromeno[2',3':4,5]pyrimido[1,6-a]benzimidazol-14-one | C25H19N3O2

7-Isobutyl-14H-benzo[7',8']chromeno[2',3':4,5]pyrimido[1,6-a]benzimidazol-14-one

  • Molecular FormulaC25H19N3O2
  • Average mass393.437 Da
  • Monoisotopic mass393.147736 Da
  • ChemSpider ID4075981

More details:

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

14H-Naphtho[2'',1'':5',6']pyrano[2',3':4,5]pyrimido[1,6-a]benzimidazol-14-one, 7-(2-methylpropyl)- [ACD/Index Name]
7-Isobutyl-14H-benzo[7',8']chromeno[2',3':4,5]pyrimido[1,6-a]benzimidazol-14-on [German] [ACD/IUPAC Name]
7-Isobutyl-14H-benzo[7',8']chromeno[2',3':4,5]pyrimido[1,6-a]benzimidazol-14-one [ACD/IUPAC Name]
7-Isobutyl-14H-benzo[7',8']chroméno[2',3':4,5]pyrimido[1,6-a]benzimidazol-14-one [French] [ACD/IUPAC Name]
14-(2-methylpropyl)-13-hydrobenzimidazolo[1',2'-6,1]pyrimidino[4,5-b]benzo[h]chromen-7-one
7-(2-methylpropyl)-14H-benzo[7',8']chromeno[2',3':4,5]pyrimido[1,6-a]benzimidazol-14-one
883958-22-3 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.732
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7245.36
    ACD/KOC (pH 5.5): 20165.89
    ACD/LogD (pH 7.4): 5.38
    ACD/BCF (pH 7.4): 7245.64
    ACD/KOC (pH 7.4): 20166.67
    Polar Surface Area: 56 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 285.9±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-014  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.0003453
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.312E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -11.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7536
   Biowin2 (Non-Linear Model)     :   0.4487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1743  (months      )
   Biowin4 (Primary Survey Model) :   3.2665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1688
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7789
 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):  2.72E-009 Pa (2.04E-011 mm Hg)
  Log Koa (Koawin est  ): 18.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  6.07E+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 =  37.9885 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.379 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    :  1.645E+005
      Log Koc:  5.216 

 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 = 3.760 (BCF = 5757)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.546E+010  hours   (6.443E+008 days)
    Half-Life from Model Lake : 1.687E+011  hours   (7.029E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0108          6.76         1000       
   Water     1.39            1.44e+003    1000       
   Soil      41.3            2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 5.74e+003 hr

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