ChemSpider 2D Image | 4-(1-Benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl dimethylcarbamate | C21H17NO5

4-(1-Benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl dimethylcarbamate

  • Molecular FormulaC21H17NO5
  • Average mass363.363 Da
  • Monoisotopic mass363.110687 Da
  • ChemSpider ID5627414

More details:






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

4-(1-Benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl dimethylcarbamate [ACD/IUPAC Name]
4-(1-Benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl-dimethylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N-dimethyl-, 4-(2-benzofuranyl)-7-methyl-2-oxo-2H-1-benzopyran-6-yl ester [ACD/Index Name]
Diméthylcarbamate de 4-(1-benzofuran-2-yl)-7-méthyl-2-oxo-2H-chromén-6-yle [French] [ACD/IUPAC Name]
[4-(1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] N,N-dimethylcarbamate
4-(benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl dimethylcarbamate
898406-14-9 [RN]
Dimethyl-carbamic acid 4-benzofuran-2-yl-7-methyl-2-oxo-2H-chromen-6-yl ester

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

ZINC04586173 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 547.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 284.9±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 448.20
ACD/KOC (pH 5.5): 2751.21
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 448.20
ACD/KOC (pH 7.4): 2751.21
Polar Surface Area: 69 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 273.8±3.0 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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-008 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):  4.523
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.461E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -10.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8829
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0374
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2645
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  52.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9841 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8570
      Log Koc:  3.933 

 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 = 2.055 (BCF = 113.5)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.548E+009  hours   (1.062E+008 days)
    Half-Life from Model Lake :  2.78E+010  hours   (1.158E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.000382        0.83         1000       
   Water     11.6            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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