ChemSpider 2D Image | 4'-Amino-4-dimethylaminochalcone | C17H18N2O

4'-Amino-4-dimethylaminochalcone

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID4526715
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1-(4-Aminophenyl)-3-[4-(dimethylamino)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Aminophenyl)-3-[4-(dimethylamino)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Aminophényl)-3-[4-(diméthylamino)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
2-Propen-1-one, 1-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]-, (2E)- [ACD/Index Name]
4'-Amino-4-dimethylaminochalcone
trans-4'-Amino-4-(dimethylamino)chalcone
(2E)-1-(4-Aminophenyl)-3-[4-(dimethylamino)phenyl] prop-2-en-1-one
(E)-1-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
126443-09-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00965400 [DBID]
ZINC05024189 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 485.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.5±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 85.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 145.45
ACD/KOC (pH 5.5): 1196.64
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.72
ACD/KOC (pH 7.4): 1314.06
Polar Surface Area: 46 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 230.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-007  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  61.72
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1886
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1984  (months      )
   Biowin4 (Primary Survey Model) :   3.0449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1261
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9781
 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):  0.000679 Pa (5.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00442 
       Octanol/air (Koa) model:  3.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2696 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 224.9296 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.571 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): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2709
      Log Koc:  3.433 

 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 = 0.707 (BCF = 5.093)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.35E+008  hours   (3.063E+007 days)
    Half-Life from Model Lake : 8.018E+009  hours   (3.341E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       8.01e-006       1.11         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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