ChemSpider 2D Image | Butyl (2E)-3-{4-[(E)-(4-methoxybenzylidene)amino]phenyl}acrylate | C21H23NO3

Butyl (2E)-3-{4-[(E)-(4-methoxybenzylidene)amino]phenyl}acrylate

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID4645308

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{4-[(E)-(4-Méthoxybenzylidène)amino]phényl}acrylate de butyle [French] [ACD/IUPAC Name]
16833-17-3 [RN]
2-Propenoic acid, 3-[4-[[(1E)-(4-methoxyphenyl)methylene]amino]phenyl]-, butyl ester, (2E)- [ACD/Index Name]
butyl (2E)-3-(4-{[(4-methoxyphenyl)methylidene]amino}phenyl)prop-2-enoate
Butyl (2E)-3-(4-{[(E)-(4-methoxyphenyl)methylene]amino}phenyl)acrylate
Butyl (2E)-3-{4-[(E)-(4-methoxybenzylidene)amino]phenyl}acrylate [ACD/IUPAC Name]
Butyl-(2E)-3-{4-[(E)-(4-methoxybenzyliden)amino]phenyl}acrylat [German] [ACD/IUPAC Name]
[16833-17-3] [RN]
4-[(4-Methoxybenzylidene)amino]cinnamic acid N-butyl ester
butyl (2E)-3-(4-(((1E)-(4-methoxyphenyl)methylidene)amino)phenyl)prop-2-enoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02169650 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 496.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 195.6±20.4 °C
    Index of Refraction: 1.527
    Molar Refractivity: 100.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1238.67
    ACD/KOC (pH 5.5): 5677.86
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1252.12
    ACD/KOC (pH 7.4): 5739.54
    Polar Surface Area: 48 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 36.7±7.0 dyne/cm
    Molar Volume: 326.8±7.0 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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.313
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29373 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.156E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0014
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8339  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9361  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4647
   Biowin6 (MITI Non-Linear Model):   0.3018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0904
 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):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 11.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.0753 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9652 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  57.6252 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.335 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.227 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): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.452E+005
      Log Koc:  5.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.614E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.285  years  
  Kb Half-Life at pH 7:      22.845  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.242 (BCF = 1746)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+005  hours   (4268 days)
    Half-Life from Model Lake : 1.118E+006  hours   (4.656E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.135           3.96         1000       
   Water     14.2            360          1000       
   Soil      64.6            720          1000       
   Sediment  21              3.24e+003    0          
     Persistence Time: 748 hr

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