Found 11 results

Search term: MF = 'C_{22}H_{21}BrO'
ChemSpider 2D Image | (2E,6E)-4-Bromo-2,6-bis(4-methylbenzylidene)cyclohexanone | C22H21BrO

(2E,6E)-4-Bromo-2,6-bis(4-methylbenzylidene)cyclohexanone

  • Molecular FormulaC22H21BrO
  • Average mass381.306 Da
  • Monoisotopic mass380.077576 Da
  • ChemSpider ID9935408

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-4-Brom-2,6-bis(4-methylbenzyliden)cyclohexanon [German] [ACD/IUPAC Name]
(2E,6E)-4-Bromo-2,6-bis(4-methylbenzylidene)cyclohexanone [ACD/IUPAC Name]
(2E,6E)-4-Bromo-2,6-bis(4-méthylbenzylidène)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 4-bromo-2,6-bis[(4-methylphenyl)methylene]-, (2E,6E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 48.6±17.4 °C
Index of Refraction: 1.669
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22473.18
ACD/KOC (pH 5.5): 45342.66
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22473.18
ACD/KOC (pH 7.4): 45342.66
Polar Surface Area: 17 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 285.4±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.005539
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017145 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 :   5.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.832E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -6.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2133  (months      )
   Biowin4 (Primary Survey Model) :   3.1737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0052
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0513
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  7.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3544 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.774 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.124E+005
      Log Koc:  5.495 

 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 = 4.582 (BCF = 3.816e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.053E+005  hours   (8553 days)
    Half-Life from Model Lake : 2.239E+006  hours   (9.331E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.00726         0.785        1000       
   Water     1.61            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  66              1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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