ChemSpider 2D Image | 8-Bromo-3,7,7-trimethyl-11-methylenespiro[5.5]undec-3-en-2-one | C15H21BrO

8-Bromo-3,7,7-trimethyl-11-methylenespiro[5.5]undec-3-en-2-one

  • Molecular FormulaC15H21BrO
  • Average mass297.231 Da
  • Monoisotopic mass296.077576 Da
  • ChemSpider ID2951788

More details:

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

8-Brom-3,7,7-trimethyl-11-methylenspiro[5.5]undec-3-en-2-on [German] [ACD/IUPAC Name]
8-Bromo-3,7,7-trimethyl-11-methylenespiro[5.5]undec-3-en-2-one [ACD/IUPAC Name]
8-Bromo-3,7,7-triméthyl-11-méthylènespiro[5.5]undéc-3-én-2-one [French] [ACD/IUPAC Name]
Spiro[5.5]undec-3-en-2-one, 8-bromo-3,7,7-trimethyl-11-methylene- [ACD/Index Name]
10-bromo-2,3-dehydro-§-chamigren-4-one
(±)-Dactylone
4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-8-en-10-one
Compound STOCK1N-99152

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

Density: 1.2±0.1 g/cm3
Boiling Point: 370.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 25.1±15.2 °C
Index of Refraction: 1.537
Molar Refractivity: 74.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1492.98
ACD/KOC (pH 5.5): 6510.09
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1492.98
ACD/KOC (pH 7.4): 6510.09
Polar Surface Area: 17 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 238.6±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000517 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):  0.2409
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -3.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1988
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1245  (months      )
   Biowin4 (Primary Survey Model) :   3.1252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7651
 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):  0.0689 Pa (0.000517 mm Hg)
  Log Koa (Koawin est  ): 8.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-005 
       Octanol/air (Koa) model:  0.000126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  0.00995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.5901 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.954 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3377
      Log Koc:  3.529 

 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 = 3.559 (BCF = 3620)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      64.07  hours   (2.67 days)
    Half-Life from Model Lake :      843.5  hours   (35.15 days)

 Removal In Wastewater Treatment:
    Total removal:              88.66  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.86  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0209          1.2          1000       
   Water     5.13            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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