ChemSpider 2D Image | 2-Propenoic acid, 2-phenoxyethyl ester | C11H12O3

2-Propenoic acid, 2-phenoxyethyl ester

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID36102

More details:

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

2-Propenoic acid, 2-phenoxyethyl ester [ACD/Index Name]
256-360-6 [EINECS]
2-Phenoxyethanol acrylate
2-Phenoxyethyl acrylate [ACD/IUPAC Name]
2-phenoxyethyl ester2-propenoic acid
2-phenoxyethyl prop-2-enoate
2-Phenoxyethyl-acrylat [German] [ACD/IUPAC Name]
2-propenoic acid 2-phenoxyethyl ester
3-06-00-00572 [Beilstein]
48145-04-6 [RN]
More...

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

MFCD00053696 [DBID]
408336_ALDRICH [DBID]
AI3-03194 [DBID]
BRN 2102773 [DBID]
R 561 [DBID]
SR 339 [DBID]
ZINC01614755 [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: 295.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 119.7±17.2 °C
Index of Refraction: 1.507
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.16
ACD/KOC (pH 5.5): 751.72
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.16
ACD/KOC (pH 7.4): 751.72
Polar Surface Area: 36 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 178.0±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00807  (Modified Grain method)
    Subcooled liquid VP: 0.0102 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):  379.6
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-007  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.377E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -4.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0902
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8785  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8814  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8378
   Biowin6 (MITI Non-Linear Model):   0.9081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7584
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 7.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  3.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.000261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5550 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.245 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.9
      Log Koc:  2.301 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.315E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.932  days   
  Kb Half-Life at pH 7:       4.132  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.194 (BCF = 15.65)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      936.6  hours   (39.02 days)
    Half-Life from Model Lake : 1.033E+004  hours   (430.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.88  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.607           6.23         1000       
   Water     27.4            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.179           3.24e+003    0          
     Persistence Time: 449 hr

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