ChemSpider 2D Image | 2-Propen-1-one, 3-[4- (dimethylamino)phenyl]-1-(2-hydroxyphenyl)- | C17H17NO2

2-Propen-1-one, 3-[4- (dimethylamino)phenyl]-1-(2-hydroxyphenyl)-

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID4488446

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[4-(Dimethylamino)phenyl]-1-(2-hydroxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[4-(Dimethylamino)phenyl]-1-(2-hydroxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[4-(Diméthylamino)phényl]-1-(2-hydroxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-[4-(Dimethylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
2-Propen-1-one, 3-[4- (dimethylamino)phenyl]-1-(2-hydroxyphenyl)-
2-Propen-1-one, 3-[4-(dimethylamino)phenyl]-1-(2-hydroxyphenyl)- [ACD/Index Name]
2-Propen-1-one, 3-[4-(dimethylamino)phenyl]-1-(2-hydroxyphenyl)-, (2E)- [ACD/Index Name]
65786-13-2 [RN]
(2E)-2-{-3-[4-(Dimethylamino)phenyl]prop-2-enoyl}phenol
(2E)-3-[4-(Dimethylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-on
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 46679 [DBID]
NSC46679 [DBID]
ZINC03898702 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 232.3±28.7 °C
Index of Refraction: 1.658
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 616.99
ACD/KOC (pH 5.5): 3390.50
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 492.57
ACD/KOC (pH 7.4): 2706.77
Polar Surface Area: 41 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 226.2±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  21.29
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2459.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.497E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -7.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5377
   Biowin2 (Non-Linear Model)     :   0.0721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0929
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6196
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.4096 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 225.0696 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.570 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2765
      Log Koc:  3.442 

 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 = 1.642 (BCF = 43.81)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+006  hours   (8.275E+004 days)
    Half-Life from Model Lake : 2.167E+007  hours   (9.028E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0049          1.11         1000       
   Water     11.4            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  3.64            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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