ChemSpider 2D Image | 6-Bromo-8-methoxy-2-oxo-N-(tetrahydro-2-furanylmethyl)-2H-chromene-3-carboxamide | C16H16BrNO5

6-Bromo-8-methoxy-2-oxo-N-(tetrahydro-2-furanylmethyl)-2H-chromene-3-carboxamide

  • Molecular FormulaC16H16BrNO5
  • Average mass382.206 Da
  • Monoisotopic mass381.021179 Da
  • ChemSpider ID2220673

More details:

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

2H-1-Benzopyran-3-carboxamide, 6-bromo-8-methoxy-2-oxo-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
6-Brom-8-methoxy-2-oxo-N-(tetrahydro-2-furanylmethyl)-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
6-Bromo-8-methoxy-2-oxo-N-(tetrahydro-2-furanylmethyl)-2H-chromene-3-carboxamide [ACD/IUPAC Name]
6-Bromo-8-méthoxy-2-oxo-N-(tétrahydro-2-furanylméthyl)-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
6-bromo-8-methoxy-2-oxo-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-3-carboxamide
(6-bromo-8-methoxy-2-oxochromen-3-yl)-N-(oxolan-2-ylmethyl)carboxamide
6-bromo-8-methoxy-2-oxo-N-((tetrahydrofuran-2-yl)methyl)-2H-chromene-3-carboxamide
6-bromo-8-methoxy-2-oxo-N-[(oxolan-2-yl)methyl]-2H-chromene-3-carboxamide

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

AP-263/41670742 [DBID]
MLS000594160 [DBID]
SMR000143179 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 627.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.0±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.87
ACD/KOC (pH 5.5): 263.07
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.87
ACD/KOC (pH 7.4): 263.06
Polar Surface Area: 74 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 251.1±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
    Subcooled liquid VP: 3.29E-009 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):  193.4
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1848.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.435E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -14.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6241
   Biowin2 (Non-Linear Model)     :   0.8165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2377  (months      )
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5530
   Biowin6 (MITI Non-Linear Model):   0.2385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2777
 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):  4.39E-007 Pa (3.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84 
       Octanol/air (Koa) model:  3.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4541 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.7
      Log Koc:  2.363 

 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 = 0.480 (BCF = 3.023)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+013  hours   (9.137E+011 days)
    Half-Life from Model Lake : 2.392E+014  hours   (9.967E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.93e-007       3.66         1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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