ChemSpider 2D Image | 2',5'-Dimethoxy-3-(3-pyridyl)acrylophenone | C16H15NO3

2',5'-Dimethoxy-3-(3-pyridyl)acrylophenone

  • Molecular FormulaC16H15NO3
  • Average mass269.295 Da
  • Monoisotopic mass269.105194 Da
  • ChemSpider ID4897192

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2,5-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2,5-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2,5-Diméthoxyphényl)-3-(3-pyridinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one [ACD/IUPAC Name]
2',5'-Dimethoxy-3-(3-pyridyl)acrylophenone
2-Propen-1-one, 1-(2,5-dimethoxyphenyl)-3-(3-pyridinyl)-, (2E)- [ACD/Index Name]
Acrylophenone, 2',5'-dimethoxy-3-(3-pyridyl)-
AT7210500

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 236.0±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.15
ACD/KOC (pH 5.5): 642.11
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.28
ACD/KOC (pH 7.4): 654.39
Polar Surface Area: 48 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 231.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-006  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  104.5
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1314.3 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 :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.408E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7354
   Biowin2 (Non-Linear Model)     :   0.8306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4564
   Biowin6 (MITI Non-Linear Model):   0.2153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4671
 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):  0.00264 Pa (1.98E-005 mm Hg)
  Log Koa (Koawin est  ): 12.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0394 
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7037 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.3637 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.316 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.103 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1857
      Log Koc:  3.269 

 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 = 0.486 (BCF = 3.06)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.064E+008  hours   (3.777E+007 days)
    Half-Life from Model Lake : 9.888E+009  hours   (4.12E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       8.96e-006       5.29         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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