ChemSpider 2D Image | (2E)-3-(Dimethylamino)-1,2-bis(4-methoxyphenyl)-2-propen-1-one | C19H21NO3

(2E)-3-(Dimethylamino)-1,2-bis(4-methoxyphenyl)-2-propen-1-one

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID2044646

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(Dimethylamino)-1,2-bis(4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(Dimethylamino)-1,2-bis(4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(Diméthylamino)-1,2-bis(4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(dimethylamino)-1,2-bis(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(DIMETHYLAMINO)-1,2-BIS(4-METHOXYPHENYL)PROP-2-EN-1-ONE
(E)-3-(dimethylamino)-1,2-bis(4-methoxyphenyl)prop-2-en-1-one
[66521-59-3] [RN]
1,3-diethoxypropan-2-ol
163889-26-7 [RN]
2-Propen-1-one,3-(dimethylamino)-1,2-bis(4-methoxyphenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00169275 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 472.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.4±28.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 390.17
    ACD/KOC (pH 5.5): 2372.41
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 462.30
    ACD/KOC (pH 7.4): 2811.04
    Polar Surface Area: 39 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 281.5±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-007  (Modified Grain method)
    Subcooled liquid VP: 4.66E-006 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):  250.5
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.236E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -10.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.6005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1175  (months      )
   Biowin4 (Primary Survey Model) :   3.2425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2827
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4299
 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):  0.000621 Pa (4.66E-006 mm Hg)
  Log Koa (Koawin est  ): 13.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00483 
       Octanol/air (Koa) model:  8.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.279 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2578 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3889
      Log Koc:  3.590 

 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 = 0.833 (BCF = 6.805)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+009  hours   (5.125E+007 days)
    Half-Life from Model Lake : 1.342E+010  hours   (5.591E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       5.1e-006        1.74         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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