ChemSpider 2D Image | 3-(4-Bromobenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione | C16H15BrO4

3-(4-Bromobenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione

  • Molecular FormulaC16H15BrO4
  • Average mass351.192 Da
  • Monoisotopic mass350.015350 Da
  • ChemSpider ID2964547

More details:

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

1,5-Dioxaspiro[5.5]undecane-2,4-dione, 3-[(4-bromophenyl)methylene]- [ACD/Index Name]
3-(4-Brombenzyliden)-1,5-dioxaspiro[5.5]undecan-2,4-dion [German] [ACD/IUPAC Name]
3-(4-Bromobenzylidene)-1,5-dioxaspiro[5.5]undecane-2,4-dione [ACD/IUPAC Name]
3-(4-Bromobenzylidène)-1,5-dioxaspiro[5.5]undécane-2,4-dione [French] [ACD/IUPAC Name]
3-(4-Bromo-benzylidene)-1,5-dioxa-spiro[5.5]undecane-2,4-dione
9-[(4-BROMOPHENYL)METHYLIDENE]-7,11-DIOXASPIRO[5.5]UNDECANE-8,10-DIONE

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

ZINC04501835 [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: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.9±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 80.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.57
ACD/KOC (pH 5.5): 2012.47
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.57
ACD/KOC (pH 7.4): 2012.47
Polar Surface Area: 53 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 229.4±5.0 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) =  9.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-009  (Modified Grain method)
    Subcooled liquid VP: 9.22E-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):  0.0001079
       log Kow used: 9.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.865E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.08  (KowWin est)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6344
   Biowin2 (Non-Linear Model)     :   0.9416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7269
   Biowin6 (MITI Non-Linear Model):   0.7052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2098
 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):  1.23E-005 Pa (9.22E-008 mm Hg)
  Log Koa (Koawin est  ): 16.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  4.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8645 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.804 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): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2316
      Log Koc:  3.365 

 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 = 1.965 (BCF = 92.15)
       log Kow used: 9.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.364E+005  hours   (3.068E+004 days)
    Half-Life from Model Lake : 8.033E+006  hours   (3.347E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0337          6.67         1000       
   Water     1.7             900          1000       
   Soil      35.8            1.8e+003     1000       
   Sediment  62.5            8.1e+003     0          
     Persistence Time: 3.67e+003 hr

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