Found 1345 results

Search term: MF = 'C_{15}H_{19}BrO_{3}'
ChemSpider 2D Image | 6-[(7-Bromoheptyl)oxy]-1-benzofuran-3(2H)-one | C15H19BrO3

6-[(7-Bromoheptyl)oxy]-1-benzofuran-3(2H)-one

  • Molecular FormulaC15H19BrO3
  • Average mass327.214 Da
  • Monoisotopic mass326.051758 Da
  • ChemSpider ID9338306

More details:

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

3(2H)-Benzofuranone, 6-[(7-bromoheptyl)oxy]- [ACD/Index Name]
6-[(7-Bromheptyl)oxy]-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
6-[(7-Bromoheptyl)oxy]-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
6-[(7-Bromoheptyl)oxy]-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
854716-67-9 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 449.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 225.8±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1317.53
ACD/KOC (pH 5.5): 5952.81
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1317.53
ACD/KOC (pH 7.4): 5952.81
Polar Surface Area: 36 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 242.3±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-006  (Modified Grain method)
    Subcooled liquid VP: 3.55E-005 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):  14.69
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.448E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -4.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1423
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3403
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1301
 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):  0.00473 Pa (3.55E-005 mm Hg)
  Log Koa (Koawin est  ): 8.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000634 
       Octanol/air (Koa) model:  3.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0483 
       Octanol/air (Koa) model:  0.00305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.2959 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.528 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.925000 E-17 cm3/molecule-sec
      Half-Life =     0.233 Days (at 7E11 mol/cm3)
      Half-Life =      5.585 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38
      Log Koc:  1.580 

 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 = 1.790 (BCF = 61.66)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3968  hours   (165.4 days)
    Half-Life from Model Lake : 4.344E+004  hours   (1810 days)

 Removal In Wastewater Treatment:
    Total removal:               8.21  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0348          0.763        1000       
   Water     18.7            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.721           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement