ChemSpider 2D Image | (4Z)-5-Bromo-4-butyl-1-phenyl-4-nonen-1-one | C19H27BrO

(4Z)-5-Bromo-4-butyl-1-phenyl-4-nonen-1-one

  • Molecular FormulaC19H27BrO
  • Average mass351.321 Da
  • Monoisotopic mass350.124512 Da
  • ChemSpider ID9591725

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-5-Brom-4-butyl-1-phenyl-4-nonen-1-on [German] [ACD/IUPAC Name]
(4Z)-5-Bromo-4-butyl-1-phenyl-4-nonen-1-one [ACD/IUPAC Name]
(4Z)-5-Bromo-4-butyl-1-phényl-4-nonén-1-one [French] [ACD/IUPAC Name]
4-Nonen-1-one, 5-bromo-4-butyl-1-phenyl-, (4Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: -20.8±14.1 °C
Index of Refraction: 1.525
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.78
ACD/LogD (pH 5.5): 6.79
ACD/BCF (pH 5.5): 84855.86
ACD/KOC (pH 5.5): 117362.68
ACD/LogD (pH 7.4): 6.79
ACD/BCF (pH 7.4): 84855.86
ACD/KOC (pH 7.4): 117362.68
Polar Surface Area: 17 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 308.9±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.003476
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -2.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8859
   Biowin2 (Non-Linear Model)     :   0.1994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0479  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8970  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3187
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0424
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 10.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.00268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6376 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.010 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.728312 E-17 cm3/molecule-sec
      Half-Life =     0.170 Days (at 7E11 mol/cm3)
      Half-Life =      4.088 Hrs
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.184E+004
      Log Koc:  4.791 

 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 = 2.045 (BCF = 110.9)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.87  hours   (1.078 days)
    Half-Life from Model Lake :      439.4  hours   (18.31 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0925          2.43         1000       
   Water     3.97            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement