ChemSpider 2D Image | 1-(3,4-Dimethoxyphenyl)-3-dodecanone | C20H32O3

1-(3,4-Dimethoxyphenyl)-3-dodecanone

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID13304202

More details:

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1-(3,4-Dimethoxyphenyl)-3-dodecanon [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxyphenyl)-3-dodecanone [ACD/IUPAC Name]
1-(3,4-Diméthoxyphényl)-3-dodécanone [French] [ACD/IUPAC Name]
3-Dodecanone, 1-(3,4-dimethoxyphenyl)- [ACD/Index Name]
methyl [8]-paradol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 421.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 200.1±11.0 °C
Index of Refraction: 1.486
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22603.34
ACD/KOC (pH 5.5): 45530.54
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22603.34
ACD/KOC (pH 7.4): 45530.54
Polar Surface Area: 36 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 332.4±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.1736
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-007  atm-m3/mole
   Group Method:   1.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.734E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -5.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0287
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6819
   Biowin6 (MITI Non-Linear Model):   0.7135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0696
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 10.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1078 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.117E+004
      Log Koc:  4.048 

 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 = 2.564 (BCF = 366.5)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      87.04  hours   (3.627 days)
    Half-Life from Model Lake :       1100  hours   (45.82 days)

 Removal In Wastewater Treatment:
    Total removal:              88.77  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.99  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0952          3.88         1000       
   Water     6.8             900          1000       
   Soil      46.2            1.8e+003     1000       
   Sediment  46.9            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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