ChemSpider 2D Image | 2-{[(2E)-3-(4-Isopropylphenyl)-2-propenoyl]amino}ethyl (2E)-3-(4-isopropylphenyl)acrylate | C26H31NO3

2-{[(2E)-3-(4-Isopropylphenyl)-2-propenoyl]amino}ethyl (2E)-3-(4-isopropylphenyl)acrylate

  • Molecular FormulaC26H31NO3
  • Average mass405.529 Da
  • Monoisotopic mass405.230408 Da
  • ChemSpider ID4874326

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Isopropylphényl)acrylate de 2-{[(2E)-3-(4-isopropylphényl)-2-propenoyl]amino}éthyle [French] [ACD/IUPAC Name]
2-{[(2E)-3-(4-Isopropylphenyl)-2-propenoyl]amino}ethyl (2E)-3-(4-isopropylphenyl)acrylate [ACD/IUPAC Name]
2-{[(2E)-3-(4-Isopropylphenyl)-2-propenoyl]amino}ethyl-(2E)-3-(4-isopropylphenyl)acrylat [German] [ACD/IUPAC Name]
2-{[(2E)-3-(4-Isopropylphenyl)prop-2-enoyl]amino}ethyl (2E)-3-(4-isopropylphenyl)acrylate
2-Propenoic acid, 3-[4-(1-methylethyl)phenyl]-, 2-[[(2E)-3-[4-(1-methylethyl)phenyl]-1-oxo-2-propen-1-yl]amino]ethyl ester, (2E)- [ACD/Index Name]
2-({(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}amino)ethyl (2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoate
2-[(2E)-3-(4-ISOPROPYLPHENYL)PROP-2-ENAMIDO]ETHYL (2E)-3-(4-ISOPROPYLPHENYL)PROP-2-ENOATE
2-[(2E)-3-[4-(PROPAN-2-YL)PHENYL]PROP-2-ENAMIDO]ETHYL (2E)-3-[4-(PROPAN-2-YL)PHENYL]PROP-2-ENOATE
2-{(2E)-3-[4-(methylethyl)phenyl]prop-2-enoylamino}ethyl (2E)-3-[4-(methylethyl)phenyl]prop-2-enoate
3-(4-Isopropyl-phenyl)-acrylic acid 2-[3-(4-isopropyl-phenyl)-acryloylamino]-ethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 605.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.9±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 125.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11202.69
ACD/KOC (pH 5.5): 27548.22
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11202.67
ACD/KOC (pH 7.4): 27548.19
Polar Surface Area: 55 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 374.9±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-009 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):  0.01393
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.260E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -11.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0481
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2393  (months      )
   Biowin4 (Primary Survey Model) :   3.5600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1475
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0465
 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):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 17.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  6.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7756 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.0956 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.981 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.017E+006
      Log Koc:  6.007 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.501E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.463  years  
  Kb Half-Life at pH 7:      14.628  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.086 (BCF = 1.218e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.189E+009  hours   (2.996E+008 days)
    Half-Life from Model Lake : 7.843E+010  hours   (3.268E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.000351        3.04         1000       
   Water     1.96            1.44e+003    1000       
   Soil      47.3            2.88e+003    1000       
   Sediment  50.8            1.3e+004     0          
     Persistence Time: 5.53e+003 hr

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