ChemSpider 2D Image | MFCD00094210 | C19H30O2

MFCD00094210

  • Molecular FormulaC19H30O2
  • Average mass290.440 Da
  • Monoisotopic mass290.224579 Da
  • ChemSpider ID3871125

More details:






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

1-(4-Methoxyphenyl)-1-dodecanon [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-1-dodecanone [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-1-dodécanone [French] [ACD/IUPAC Name]
1-(4-methoxyphenyl)-1-dodecanone|4'-METHOXYDODECANOPHENONE
1-Dodecanone, 1-(4-methoxyphenyl)- [ACD/Index Name]
63829-20-9 [RN]
MFCD00094210
1-(4-methoxyphenyl)dodecan-1-one
1-(4-methoxy-phenyl)-dodecan-1-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 408.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 157.4±14.8 °C
Index of Refraction: 1.488
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 99167.06
ACD/KOC (pH 5.5): 131213.66
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 99167.06
ACD/KOC (pH 7.4): 131213.66
Polar Surface Area: 26 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 310.0±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-006  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  0.02833
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-006  atm-m3/mole
   Group Method:   2.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.666E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -3.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8564
   Biowin2 (Non-Linear Model)     :   0.9258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6889
   Biowin6 (MITI Non-Linear Model):   0.7524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0235
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00524 Pa (3.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  0.00284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9819 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.569E+004
      Log Koc:  4.196 

 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 = 2.092 (BCF = 123.7)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.000281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5.29  hours
    Half-Life from Model Lake :      200.6  hours   (8.359 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.283           6.94         1000       
   Water     4.63            360          1000       
   Soil      31.2            720          1000       
   Sediment  63.8            3.24e+003    0          
     Persistence Time: 1.11e+003 hr




                    

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