ChemSpider 2D Image | 1-{4-[(5-Chloropentyl)oxy]phenyl}-2-phenyl-1-butanone | C21H25ClO2

1-{4-[(5-Chloropentyl)oxy]phenyl}-2-phenyl-1-butanone

  • Molecular FormulaC21H25ClO2
  • Average mass344.875 Da
  • Monoisotopic mass344.154297 Da
  • ChemSpider ID9006634

More details:

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

1-{4-[(5-Chloropentyl)oxy]phenyl}-2-phenyl-1-butanone [ACD/IUPAC Name]
1-{4-[(5-Chloropentyl)oxy]phényl}-2-phényl-1-butanone [French] [ACD/IUPAC Name]
1-{4-[(5-Chlorpentyl)oxy]phenyl}-2-phenyl-1-butanon [German] [ACD/IUPAC Name]
1-Butanone, 1-[4-[(5-chloropentyl)oxy]phenyl]-2-phenyl- [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: 484.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 170.0±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10634.81
ACD/KOC (pH 5.5): 26541.32
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10634.81
ACD/KOC (pH 7.4): 26541.32
Polar Surface Area: 26 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 316.8±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-008  (Modified Grain method)
    Subcooled liquid VP: 1.23E-006 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):  0.01569
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0096271 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -5.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7935
   Biowin2 (Non-Linear Model)     :   0.6059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1304  (months      )
   Biowin4 (Primary Survey Model) :   3.2408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.1220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0381
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1202 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.645E+004
      Log Koc:  4.984 

 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 = 3.534 (BCF = 3419)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+004  hours   (501.8 days)
    Half-Life from Model Lake : 1.315E+005  hours   (5480 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.0459          5.95         1000       
   Water     1.78            1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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