ChemSpider 2D Image | (5-Bromo-2-furyl)[4-(decyloxy)phenyl]methanone | C21H27BrO3

(5-Bromo-2-furyl)[4-(decyloxy)phenyl]methanone

  • Molecular FormulaC21H27BrO3
  • Average mass407.341 Da
  • Monoisotopic mass406.114349 Da
  • ChemSpider ID2351589

More details:

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

(5-Brom-2-furyl)[4-(decyloxy)phenyl]methanon [German] [ACD/IUPAC Name]
(5-Bromo-2-furyl)[4-(decyloxy)phenyl]methanone [ACD/IUPAC Name]
(5-Bromo-2-furyl)[4-(décyloxy)phényl]méthanone [French] [ACD/IUPAC Name]
(5-Bromo-furan-2-yl)-(4-decyloxy-phenyl)-methanone
Methanone, (5-bromo-2-furanyl)[4-(decyloxy)phenyl]- [ACD/Index Name]

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

BAS 00247170 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 492.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.5±27.3 °C
Index of Refraction: 1.528
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 7.91
ACD/BCF (pH 5.5): 605387.50
ACD/KOC (pH 5.5): 479016.31
ACD/LogD (pH 7.4): 7.91
ACD/BCF (pH 7.4): 605387.50
ACD/KOC (pH 7.4): 479016.31
Polar Surface Area: 39 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 339.1±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) =  7.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-008  (Modified Grain method)
    Subcooled liquid VP: 7.1E-007 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):  0.0007923
       log Kow used: 7.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039246 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.66  (KowWin est)
  Log Kaw used:  -4.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6904
   Biowin2 (Non-Linear Model)     :   0.3069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4745
   Biowin6 (MITI Non-Linear Model):   0.2749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1138
 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):  9.47E-005 Pa (7.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.534 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6670 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.663E+005
      Log Koc:  5.221 

 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 = 1.566 (BCF = 36.81)
       log Kow used: 7.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2022  hours   (84.25 days)
    Half-Life from Model Lake : 2.223E+004  hours   (926.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.052           4.03         1000       
   Water     1.92            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.4            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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