ChemSpider 2D Image | (E)-3-Dimethylamino-1-pyridin-4-yl-propenone | C10H12N2O

(E)-3-Dimethylamino-1-pyridin-4-yl-propenone

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID4540181
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(Dimethylamino)-1-(4-pyridinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-(Dimethylamino)-1-(4-pyridinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-(Diméthylamino)-1-(4-pyridinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-(Dimethylamino)-1-(4-pyridyl)prop-2-en-1-one
(2E)-N,N-Dimethyl-3-(pyridin-4-yl)prop-2-enamide
(E)-3-(Dimethylamino)-1-(pyridin-4-yl)prop-2-en-1-one
(E)-3-Dimethylamino-1-pyridin-4-yl-propenone
123367-27-1 [RN]
2-Propen-1-one, 3-(dimethylamino)-1-(4-pyridinyl)-, (2E)- [ACD/Index Name]
66521-53-7 [RN]
More...

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

123367-27-1, 66521-53-7 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-08230] , [NC-14586]
    • Safety:

      20/21/22 Novochemy [NC-08230] , [NC-14586]
      20/21/36/37/39 Novochemy [NC-08230] , [NC-14586]
      GHS07; GHS09 Novochemy [NC-08230] , [NC-14586]
      H332; H403 Novochemy [NC-08230] , [NC-14586]
      IRRITANT Matrix Scientific 064968
      P332+P313; P305+P351+P338 Novochemy [NC-08230] , [NC-14586]
      R22 Novochemy [NC-08230]
      R52/53 Novochemy [NC-14586]
      Warning Novochemy [NC-08230] , [NC-14586]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 281.4±36.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 124.0±26.2 °C
Index of Refraction: 1.545
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 74.03
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.41
ACD/KOC (pH 7.4): 83.64
Polar Surface Area: 33 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 164.6±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00276  (Modified Grain method)
    Subcooled liquid VP: 0.00679 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):  6.239e+005
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   7.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -9.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3107
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2334
   Biowin6 (MITI Non-Linear Model):   0.0793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6775
 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):  0.905 Pa (0.00679 mm Hg)
  Log Koa (Koawin est  ): 9.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E-006 
       Octanol/air (Koa) model:  0.000798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000265 
       Octanol/air (Koa) model:  0.06 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7109 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  82.3069 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.590 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.1
      Log Koc:  2.299 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+008  hours   (4.613E+006 days)
    Half-Life from Model Lake : 1.208E+009  hours   (5.032E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.76e-005       3.15         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr




                    

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