ChemSpider 2D Image | Isopropyl methoxycinnamate | C13H16O3

Isopropyl methoxycinnamate

  • Molecular FormulaC13H16O3
  • Average mass220.264 Da
  • Monoisotopic mass220.109940 Da
  • ChemSpider ID4511168
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(4-Méthoxyphényl)acrylate d'isopropyle [French] [ACD/IUPAC Name]
1-Methylethyl (2E)-3-(4-methoxyphenyl)-2-propenoate
226-774-1 [EINECS]
258-581-3 [EINECS]
2-Propenoic acid, 3-(4-methoxyphenyl)-, 1-methylethyl ester, (2E)- [ACD/Index Name]
2-Propenoic acid, 3-(4-methoxyphenyl)-, 1-methylethyl ester, (E)-
53484-51-8 [RN]
Isopropyl (2E)-3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
isopropyl (E)-p-methoxycinnamate
Isopropyl methoxycinnamate
More...

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

9836DH83NI [DBID]
AI3-02425 [DBID]
NSC 26464 [DBID]
NSC26464 [DBID]
NSC406320 [DBID]
UNII:9836DH83NI [DBID]
UNII-9836DH83NI [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 333.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 137.7±15.5 °C
Index of Refraction: 1.533
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.49
ACD/KOC (pH 5.5): 1429.06
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.49
ACD/KOC (pH 7.4): 1429.06
Polar Surface Area: 36 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 207.8±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0013  (Modified Grain method)
    Subcooled liquid VP: 0.00236 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):  47.58
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-007  atm-m3/mole
   Group Method:   2.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.919E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -4.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9488
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7945  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8360  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5916
   Biowin6 (MITI Non-Linear Model):   0.6063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2526
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.315 Pa (0.00236 mm Hg)
  Log Koa (Koawin est  ): 8.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-006 
       Octanol/air (Koa) model:  3.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000344 
       Mackay model           :  0.000762 
       Octanol/air (Koa) model:  0.00248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2253 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  46.8853 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.902 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.738 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): 0.000553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524.4
      Log Koc:  2.720 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.515E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.579  years  
  Kb Half-Life at pH 7:      25.792  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.877 (BCF = 75.32)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      419.3  hours   (17.47 days)
    Half-Life from Model Lake :       4698  hours   (195.8 days)

 Removal In Wastewater Treatment:
    Total removal:              10.15  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.46            4.75         1000       
   Water     24.7            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.81            3.24e+003    0          
     Persistence Time: 465 hr




                    

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