ChemSpider 2D Image | 3-(1-Methyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromen-7-yl propionate | C20H16N2O4

3-(1-Methyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromen-7-yl propionate

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID610038

More details:






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

2H-1-Benzopyran-2-one, 3-(1-methyl-1H-benzimidazol-2-yl)-7-(1-oxopropoxy)- [ACD/Index Name]
3-(1-Methyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromen-7-yl propionate [ACD/IUPAC Name]
3-(1-Methyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromen-7-ylpropionat [German] [ACD/IUPAC Name]
Propionate de 3-(1-méthyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(1-methylbenzimidazol-2-yl)-2-oxochromen-7-yl] propanoate
3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)-2-OXO-2H-CHROMEN-7-YL PROPANOATE
3-(1-methyl-1H-benzo[d]imidazol-2-yl)-2-oxo-2H-chromen-7-yl propionate
4565-31-5 [RN]
4652-44-2 [RN]
610758-23-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0045516 [DBID]
IFLab1_004988 [DBID]
ZINC00079407 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 580.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.1±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 95.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 593.17
ACD/KOC (pH 5.5): 3242.31
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 672.96
ACD/KOC (pH 7.4): 3678.46
Polar Surface Area: 70 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 261.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-012  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  3.373
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.525E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9301
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8031  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4772
   Biowin6 (MITI Non-Linear Model):   0.2140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3051
 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):  9.75E-008 Pa (7.31E-010 mm Hg)
  Log Koa (Koawin est  ): 13.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.8 
       Octanol/air (Koa) model:  5.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8033 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.921 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5254
      Log Koc:  3.720 

 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 = 2.252 (BCF = 178.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+008  hours   (6.315E+006 days)
    Half-Life from Model Lake : 1.653E+009  hours   (6.889E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0263          0.85         1000       
   Water     15.6            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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