ChemSpider 2D Image | Methyl 6-bromo-4-(1-methoxy-2-methyl-1-oxo-2-propanyl)-2-oxo-3-chromanecarboxylate | C16H17BrO6

Methyl 6-bromo-4-(1-methoxy-2-methyl-1-oxo-2-propanyl)-2-oxo-3-chromanecarboxylate

  • Molecular FormulaC16H17BrO6
  • Average mass385.207 Da
  • Monoisotopic mass384.020844 Da
  • ChemSpider ID2970740

More details:

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

2H-1-Benzopyran-4-acetic acid, 6-bromo-3,4-dihydro-3-(methoxycarbonyl)-α,α-dimethyl-2-oxo-, methyl ester [ACD/Index Name]
6-Bromo-4-(1-méthoxy-2-méthyl-1-oxo-2-propanyl)-2-oxo-3-chromanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-bromo-4-(1-methoxy-2-methyl-1-oxo-2-propanyl)-2-oxo-3-chromanecarboxylate [ACD/IUPAC Name]
Methyl 6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxochromane-3-carboxylate
Methyl-6-brom-4-(1-methoxy-2-methyl-1-oxo-2-propanyl)-2-oxo-3-chromancarboxylat [German] [ACD/IUPAC Name]
6-Bromo-4-(1-methoxycarbonyl-1-methyl-ethyl)-2-oxo-chroman-3-carboxylic acid methyl ester
methyl 2-[6-bromo-3-(methoxycarbonyl)-2-oxochroman-4-yl]-2-methylpropanoate
methyl 6-bromo-4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2-oxo-3,4-dihydro-2H-chromene-3-carboxylate
methyl 6-bromo-4-(2-methoxy-1,1-dimethyl-2-oxoethyl)-2-oxo-3-chromanecarboxylate

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

A2907/0122513 [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: 413.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.9±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 155.90
ACD/KOC (pH 5.5): 1291.94
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.77
ACD/KOC (pH 7.4): 1290.89
Polar Surface Area: 79 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 263.8±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 1.69E-006 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):  98.98
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.579E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -7.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8566
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8608  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8068
   Biowin6 (MITI Non-Linear Model):   0.1810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9165
 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):  0.000225 Pa (1.69E-006 mm Hg)
  Log Koa (Koawin est  ): 9.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  0.00025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.325 
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  0.0196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.1006 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.250900 E-17 cm3/molecule-sec
      Half-Life =     0.916 Days (at 7E11 mol/cm3)
      Half-Life =     21.987 Hrs
   Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3132
      Log Koc:  3.496 

 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 = 0.726 (BCF = 5.323)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.76E+005  hours   (2.816E+004 days)
    Half-Life from Model Lake : 7.374E+006  hours   (3.073E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0216          1.96         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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