ChemSpider 2D Image | 4'-DODECYLOXYACETOPHENONE | C20H32O2

4'-DODECYLOXYACETOPHENONE

  • Molecular FormulaC20H32O2
  • Average mass304.467 Da
  • Monoisotopic mass304.240234 Da
  • ChemSpider ID173571

More details:

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

1-[4-(dodecyloxy)phenyl]ethan-1-one
1-[4-(Dodecyloxy)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(Dodecyloxy)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(Dodécyloxy)phényl]éthanone [French] [ACD/IUPAC Name]
2175-80-6 [RN]
4'-DODECYLOXYACETOPHENONE
Ethanone, 1-(4-dodecyloxyphenyl)-
Ethanone, 1-[4-(dodecyloxy)phenyl]- [ACD/Index Name]
1-(4-(Dodecyloxy)phenyl)ethanone
1-(4-dodecoxyphenyl)ethanone
More...

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

BRN 1880050 [DBID]
CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 422.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 160.3±14.8 °C
Index of Refraction: 1.487
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 7.54
ACD/BCF (pH 5.5): 317224.06
ACD/KOC (pH 5.5): 301614.13
ACD/LogD (pH 7.4): 7.54
ACD/BCF (pH 7.4): 317224.06
ACD/KOC (pH 7.4): 301614.13
Polar Surface Area: 26 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 326.5±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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-006  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.008938
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-005  atm-m3/mole
   Group Method:   3.79E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.413E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -3.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8498
   Biowin2 (Non-Linear Model)     :   0.9109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6966
   Biowin6 (MITI Non-Linear Model):   0.7569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0495
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 10.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.00662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  0.346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3540 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.763E+004
      Log Koc:  4.441 

 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 = 2.255 (BCF = 180.1)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.476  hours
    Half-Life from Model Lake :      195.1  hours   (8.131 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.089           5.92         1000       
   Water     2.06            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.6            8.1e+003     0          
     Persistence Time: 2.99e+003 hr

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