ChemSpider 2D Image | (2Z,4E)-5-[4-(Dimethylamino)phenyl]-3-methyl-2,4-pentadienoic acid | C14H17NO2

(2Z,4E)-5-[4-(Dimethylamino)phenyl]-3-methyl-2,4-pentadienoic acid

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID795227

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,4E)-5-[4-(Dimethylamino)phenyl]-3-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2Z,4E)-5-[4-(Dimethylamino)phenyl]-3-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-methylpenta-2,4-dienoic acid
2,4-Pentadienoic acid, 5-[4-(dimethylamino)phenyl]-3-methyl-, (2Z,4E)- [ACD/Index Name]
Acide (2Z,4E)-5-[4-(diméthylamino)phényl]-3-méthyl-2,4-pentadiénoïque [French] [ACD/IUPAC Name]
(2Z,4E)-5-(4-(dimethylamino)phenyl)-3-methylpenta-2,4-dienoic acid
60234-98-2 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 430.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 214.4±26.8 °C
    Index of Refraction: 1.614
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 14.69
    ACD/KOC (pH 5.5): 153.55
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.61
    Polar Surface Area: 41 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 206.0±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-006  (Modified Grain method)
    Subcooled liquid VP: 5.67E-005 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):  67.41
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.898E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -7.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5049
   Biowin2 (Non-Linear Model)     :   0.1352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1730
   Biowin6 (MITI Non-Linear Model):   0.0380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8930
 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):  0.00756 Pa (5.67E-005 mm Hg)
  Log Koa (Koawin est  ): 11.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000397 
       Octanol/air (Koa) model:  0.0536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  0.811 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 269.6856 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.556 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.9
      Log Koc:  2.093 

 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: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.188E+006  hours   (9.116E+004 days)
    Half-Life from Model Lake : 2.387E+007  hours   (9.945E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.00582         0.299        1000       
   Water     17.7            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.888           3.24e+003    0          
     Persistence Time: 695 hr

    Click to predict properties on the Chemicalize site


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