ChemSpider 2D Image | MFCD00059324 | C11H10O2

MFCD00059324

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID4522238

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Phénylacrylate de vinyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, ethenyl ester [ACD/Index Name]
2-Propenoic acid, 3-phenyl-, ethenyl ester, (2E)- [ACD/Index Name]
3098-92-8 [RN]
Ethenyl 3-phenyl-2-propenoate
MFCD00059324
Vinyl (2E)-3-phenyl-2-propenoate
Vinyl (2E)-3-phenylacrylate [ACD/IUPAC Name]
Vinyl cinnamate
Vinyl trans-cinnamate
More...

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

182648_ALDRICH [DBID]
527904_ALDRICH [DBID]
ZINC02522778 [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: 267.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 106.0±18.9 °C
Index of Refraction: 1.567
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.98
ACD/KOC (pH 5.5): 596.64
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.98
ACD/KOC (pH 7.4): 596.64
Polar Surface Area: 26 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 162.0±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0196  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  283.8
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-005  atm-m3/mole
   Group Method:   2.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.583E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -2.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9669
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8303  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6097
   Biowin6 (MITI Non-Linear Model):   0.6651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3814
 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):  2.59 Pa (0.0194 mm Hg)
  Log Koa (Koawin est  ): 5.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-005 
       Mackay model           :  9.28E-005 
       Octanol/air (Koa) model:  8.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.5332 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.681 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.540 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.225000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 6.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.313E-002  L/mol-sec
  Kb Half-Life at pH 8:     151.002  days   
  Kb Half-Life at pH 7:       4.134  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.388 (BCF = 24.43)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      372.9  hours   (15.54 days)
    Half-Life from Model Lake :       4178  hours   (174.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.97  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.438           4.33         1000       
   Water     26.3            360          1000       
   Soil      73              720          1000       
   Sediment  0.261           3.24e+003    0          
     Persistence Time: 451 hr

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