ChemSpider 2D Image | (E)-3-(3-(4-(Dimethylamino)phenyl)acryloyl)-4-hydroxy-2H-chromen-2-one | C20H17NO4

(E)-3-(3-(4-(Dimethylamino)phenyl)acryloyl)-4-hydroxy-2H-chromen-2-one

  • Molecular FormulaC20H17NO4
  • Average mass335.353 Da
  • Monoisotopic mass335.115753 Da
  • ChemSpider ID20125100
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-3-(3-(4-(Dimethylamino)phenyl)acryloyl)-4-hydroxy-2H-chromen-2-one
1022282-98-9 [RN]
2H-1-Benzopyran-2-one, 3-[(2E)-3-[4-(dimethylamino)phenyl]-1-oxo-2-propen-1-yl]-4-hydroxy- [ACD/Index Name]
3-((2E)-3-[4-(Dimethylamino)phenyl]-2-propenoyl)-4-hydroxy-2H-chromen-2-one
3-{(2E)-3-[4-(Dimethylamino)phenyl]-2-propenoyl}-4-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-{(2E)-3-[4-(Dimethylamino)phenyl]-2-propenoyl}-4-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-{(2E)-3-[4-(Diméthylamino)phényl]-2-propenoyl}-4-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
2H-1-benzopyran-2-one, 3-[(2E)-3-[4-(dimethylamino)phenyl]-1-oxo-2-propenyl]-4-hydroxy-
3-[(2E)-3-[4-(DIMETHYLAMINO)PHENYL]PROP-2-ENOYL]-4-HYDROXY-2H-CHROMEN-2-ONE
3-[(2E)-3-[4-(DIMETHYLAMINO)PHENYL]PROP-2-ENOYL]-4-HYDROXYCHROMEN-2-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 563.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 294.6±30.1 °C
Index of Refraction: 1.698
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 13.28
ACD/KOC (pH 5.5): 110.12
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.03
Polar Surface Area: 67 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 248.2±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-013  (Modified Grain method)
    Subcooled liquid VP: 3.35E-011 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):  396.6
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -12.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7224
   Biowin2 (Non-Linear Model)     :   0.6831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3292
   Biowin6 (MITI Non-Linear Model):   0.0478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3816
 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):  4.47E-009 Pa (3.35E-011 mm Hg)
  Log Koa (Koawin est  ): 13.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  672 
       Octanol/air (Koa) model:  13.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.2289 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 352.8889 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.989 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.823 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.670000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.720000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   618.067 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   443.612 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.74
      Log Koc:  1.541 

 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 = 0.456 (BCF = 2.855)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.551E+010  hours   (3.146E+009 days)
    Half-Life from Model Lake : 8.237E+011  hours   (3.432E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00543         0.684        1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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