ChemSpider 2D Image | mono-2-Acryloyloxyethyl phthalate | C13H12O6

mono-2-Acryloyloxyethyl phthalate

  • Molecular FormulaC13H12O6
  • Average mass264.231 Da
  • Monoisotopic mass264.063385 Da
  • ChemSpider ID108624

More details:

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

1,2-Benzenedicarboxylic acid, mono[2-[(1-oxo-2-propen-1-yl)oxy]ethyl] ester [ACD/Index Name]
1-[2-[(1-Oxo-2-propen-1-yl)oxy]ethyl] 1,2-benzenedicarboxylate
2-{[2-(Acryloyloxy)ethoxy]carbonyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[2-(Acryloyloxy)ethoxy]carbonyl}benzoic acid [ACD/IUPAC Name]
250-301-8 [EINECS]
30697-40-6 [RN]
Acide 2-{[2-(acryloyloxy)éthoxy]carbonyl}benzoïque [French] [ACD/IUPAC Name]
mono-2-Acryloyloxyethyl phthalate
1,2-Benzenedicarboxylic acid, mono(2-((1-oxo-2-propenyl)oxy)ethyl) ester
2-{[2-(PROP-2-ENOYLOXY)ETHOXY]CARBONYL}BENZOIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 450.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 172.2±18.1 °C
Index of Refraction: 1.549
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.07
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 204.5±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-006  (Modified Grain method)
    Subcooled liquid VP: 3.68E-005 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):  626.4
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2087.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   3.08E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.986E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1470
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1407
   Biowin6 (MITI Non-Linear Model):   0.9749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8951
 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):  0.00491 Pa (3.68E-005 mm Hg)
  Log Koa (Koawin est  ): 12.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000611 
       Octanol/air (Koa) model:  0.291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0216 
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5732 E-12 cm3/molecule-sec
      Half-Life =     0.788 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.456 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): 0.0341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.77
      Log Koc:  1.071 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.354E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.250  days   
  Kb Half-Life at pH 7:       1.622  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.09E+010  hours   (1.288E+009 days)
    Half-Life from Model Lake : 3.371E+011  hours   (1.405E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       6.32e-007       16.9         1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 681 hr

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