ChemSpider 2D Image | kylinone | C15H21Br2ClO

kylinone

  • Molecular FormulaC15H21Br2ClO
  • Average mass412.588 Da
  • Monoisotopic mass409.964752 Da
  • ChemSpider ID10266595

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,6R,8S,9S)-4,8-Dibrom-9-chlor-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-on [German] [ACD/IUPAC Name]
(2S,6R,8S,9S)-4,8-Dibromo-9-chloro-2,5,5,9-tetramethylspiro[5.5]undec-3-en-1-one [ACD/IUPAC Name]
(2S,6R,8S,9S)-4,8-Dibromo-9-chloro-2,5,5,9-tétraméthylspiro[5.5]undéc-3-én-1-one [French] [ACD/IUPAC Name]
kylinone
Spiro[5.5]undec-3-en-1-one, 4,8-dibromo-9-chloro-2,5,5,9-tetramethyl-, (2S,6R,8S,9S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 431.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.4±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8822.34
ACD/KOC (pH 5.5): 23218.76
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8822.34
ACD/KOC (pH 7.4): 23218.76
Polar Surface Area: 17 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 269.3±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  0.03276
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -4.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1976
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5133  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7401  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0917
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5279
 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):  0.00268 Pa (2.01E-005 mm Hg)
  Log Koa (Koawin est  ): 9.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0389 
       Mackay model           :  0.0822 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0229 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8295
      Log Koc:  3.919 

 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 = 3.711 (BCF = 5143)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      582.2  hours   (24.26 days)
    Half-Life from Model Lake :       6522  hours   (271.7 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0396          7.44         1000       
   Water     2.14            4.32e+003    1000       
   Soil      53.1            8.64e+003    1000       
   Sediment  44.8            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

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