ChemSpider 2D Image | (2E)-1-(3,4-Dimethoxyphenyl)-2-nonadecen-1-one | C27H44O3

(2E)-1-(3,4-Dimethoxyphenyl)-2-nonadecen-1-one

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID9771616

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(3,4-Dimethoxyphenyl)-2-nonadecen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(3,4-Dimethoxyphenyl)-2-nonadecen-1-one [ACD/IUPAC Name]
(2E)-1-(3,4-Diméthoxyphényl)-2-nonadécén-1-one [French] [ACD/IUPAC Name]
2-Nonadecen-1-one, 1-(3,4-dimethoxyphenyl)-, (2E)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 524.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 263.6±16.5 °C
Index of Refraction: 1.491
Molar Refractivity: 128.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 10.61
ACD/LogD (pH 5.5): 9.72
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4627039.50
ACD/LogD (pH 7.4): 9.72
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4627039.50
Polar Surface Area: 36 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 443.2±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) =  9.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 8.5E-008 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):  2.043e-005
       log Kow used: 9.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7544e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.750E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.45  (KowWin est)
  Log Kaw used:  -4.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9283
   Biowin2 (Non-Linear Model)     :   0.9516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7603
   Biowin6 (MITI Non-Linear Model):   0.7098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2003
 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):  1.13E-005 Pa (8.5E-008 mm Hg)
  Log Koa (Koawin est  ): 13.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  8.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1904 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.8504 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.168 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.075 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.279E+005
      Log Koc:  5.918 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      602.6  hours   (25.11 days)
    Half-Life from Model Lake :       6745  hours   (281.1 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0487          3.98         1000       
   Water     1.85            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement