ChemSpider 2D Image | MFCD01911085 | C25H26N2O4

MFCD01911085

  • Molecular FormulaC25H26N2O4
  • Average mass418.485 Da
  • Monoisotopic mass418.189270 Da
  • ChemSpider ID855506

More details:

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

6-Ethyl-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo-4H-chromen-7-yl pivalate [ACD/IUPAC Name]
6-Ethyl-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo-4H-chromen-7-ylpivalat [German] [ACD/IUPAC Name]
MFCD01911085
Pivalate de 6-éthyl-2-méthyl-3-(1-méthyl-1H-benzimidazol-2-yl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 6-ethyl-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[6-ethyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-7-yl] 2,2-dimethylpropanoate
2,2-Dimethyl-propionic acid 6-ethyl-2-methyl-3-(1-methyl-1H-benzoimidazol-2-yl)-4-oxo-4H-chromen-7-yl ester
302551-93-5 [RN]
6-ET-2-METHYL-3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)-4-OXO-4H-CHROMEN-7-YL PIVALATE
6-ethyl-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4-oxo-4H-chromen-7-yl 2,2-dimethylpropanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/13927473 [DBID]
ZINC00636546 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 583.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.8±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 118.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4254.15
    ACD/KOC (pH 5.5): 13249.40
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4869.46
    ACD/KOC (pH 7.4): 15165.73
    Polar Surface Area: 70 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 343.9±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-013  (Modified Grain method)
    Subcooled liquid VP: 1.75E-010 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):  0.02411
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016902 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -9.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7320
   Biowin2 (Non-Linear Model)     :   0.8575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0470  (months      )
   Biowin4 (Primary Survey Model) :   3.3058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1875
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7120
 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):  2.33E-008 Pa (1.75E-010 mm Hg)
  Log Koa (Koawin est  ): 15.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  1.22E+003 
   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 =  98.8516 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   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    :  1.692E+004
      Log Koc:  4.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.450E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.253  days   
  Kb Half-Life at pH 7:     232.532  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.958 (BCF = 908)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.533E+008  hours   (1.472E+007 days)
    Half-Life from Model Lake : 3.854E+009  hours   (1.606E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.00443         0.349        1000       
   Water     3.58            1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  55.7            1.3e+004     0          
     Persistence Time: 3.57e+003 hr

    Click to predict properties on the Chemicalize site


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