ChemSpider 2D Image | ETHYL DIISOPROPYLCINNAMATE | C17H24O2

ETHYL DIISOPROPYLCINNAMATE

  • Molecular FormulaC17H24O2
  • Average mass260.371 Da
  • Monoisotopic mass260.177643 Da
  • ChemSpider ID20142047
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2,3-Diisopropylphényl)acrylate d'éthyle [French] [ACD/IUPAC Name]
137886-46-5 [RN]
2-Propenoic acid, 3-[2,3-bis(1-methylethyl)phenyl]-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3-(2,3-diisopropylphenyl)acrylate [ACD/IUPAC Name]
ETHYL 2,3-DIISOPROPYLCINNAMATE
ETHYL DIISOPROPYLCINNAMATE
Ethyl-(2E)-3-(2,3-diisopropylphenyl)acrylat [German] [ACD/IUPAC Name]

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

MXN981IQC8 [DBID]
UNII:MXN981IQC8 [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: 352.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 180.0±16.0 °C
Index of Refraction: 1.523
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3267.31
ACD/KOC (pH 5.5): 11403.87
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3267.31
ACD/KOC (pH 7.4): 11403.87
Polar Surface Area: 26 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 267.0±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000146  (Modified Grain method)
    Subcooled liquid VP: 0.000411 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):  0.2494
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-005  atm-m3/mole
   Group Method:   5.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -3.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9071
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3502
   Biowin6 (MITI Non-Linear Model):   0.2542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0400
 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):  0.0548 Pa (0.000411 mm Hg)
  Log Koa (Koawin est  ): 8.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-005 
       Octanol/air (Koa) model:  0.000166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00197 
       Mackay model           :  0.00436 
       Octanol/air (Koa) model:  0.0131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1844 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  33.8444 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.116 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.792 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): 0.00317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.211E+004
      Log Koc:  4.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.133E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.939  years  
  Kb Half-Life at pH 7:      19.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.735 (BCF = 5436)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      166.5  hours   (6.939 days)
    Half-Life from Model Lake :       1952  hours   (81.33 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.03  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.128           6.26         1000       
   Water     5.35            900          1000       
   Soil      40.1            1.8e+003     1000       
   Sediment  54.5            8.1e+003     0          
     Persistence Time: 2.17e+003 hr




                    

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