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Search term: MF = 'C_{13}H_{13}BrO'
ChemSpider 2D Image | (2E)-2-(4-Bromobenzylidene)cyclohexanone | C13H13BrO

(2E)-2-(4-Bromobenzylidene)cyclohexanone

  • Molecular FormulaC13H13BrO
  • Average mass265.146 Da
  • Monoisotopic mass264.014984 Da
  • ChemSpider ID4524579

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Brombenzyliden)cyclohexanon [German] [ACD/IUPAC Name]
(2E)-2-(4-Bromobenzylidene)cyclohexanone [ACD/IUPAC Name]
(2E)-2-(4-Bromobenzylidène)cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2-[(4-bromophenyl)methylene]-, (2E)- [ACD/Index Name]
(E)-2-(4-Bromobenzylidene)cyclohexanone
111729-78-3 [RN]
2-(4-Bromo-benzylidene)-cyclohexanone

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

AIDS145646 [DBID]
AIDS-145646 [DBID]
NSC670683 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 384.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 94.0±12.2 °C
Index of Refraction: 1.626
Molar Refractivity: 66.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 637.80
ACD/KOC (pH 5.5): 3541.55
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 637.80
ACD/KOC (pH 7.4): 3541.55
Polar Surface Area: 17 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 186.9±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000214 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):  3.792
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5082 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 :   5.68E-007  atm-m3/mole
   Group Method:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.045E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -4.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5178
   Biowin2 (Non-Linear Model)     :   0.0528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3258
   Biowin6 (MITI Non-Linear Model):   0.2078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4911
 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):  0.0285 Pa (0.000214 mm Hg)
  Log Koa (Koawin est  ): 8.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.000231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00378 
       Mackay model           :  0.00834 
       Octanol/air (Koa) model:  0.0182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.2679 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.471 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1709
      Log Koc:  3.233 

 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 = 2.645 (BCF = 441.9)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5512  hours   (229.7 days)
    Half-Life from Model Lake : 6.027E+004  hours   (2511 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0475          1.2          1000       
   Water     15.8            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  8.22            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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