ChemSpider 2D Image | MFCD00081133 | C18H16O5

MFCD00081133

  • Molecular FormulaC18H16O5
  • Average mass312.317 Da
  • Monoisotopic mass312.099762 Da
  • ChemSpider ID77034

More details:

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

16432-81-8 [RN]
2-(4-Benzoyl-3-hydroxyphenoxy)ethyl acrylate [ACD/IUPAC Name]
2-(4-Benzoyl-3-hydroxyphenoxy)ethyl-acrylat [German] [ACD/IUPAC Name]
240-488-4 [EINECS]
2-Propenoic acid, 2-(4-benzoyl-3-hydroxyphenoxy)ethyl ester [ACD/Index Name]
Acrylate de 2-(4-benzoyl-3-hydroxyphénoxy)éthyle [French] [ACD/IUPAC Name]
MFCD00081133
[16432-81-8] [RN]
130455-77-5 [RN]
2-(4-BENZOYL-3-HYDROXYPHENOXY)ETHYL PROP-2-ENOATE
More...

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

413216_ALDRICH [DBID]
413232_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 480.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 173.7±20.8 °C
Index of Refraction: 1.579
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 772.18
ACD/KOC (pH 5.5): 4048.46
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 418.37
ACD/KOC (pH 7.4): 2193.48
Polar Surface Area: 73 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 254.6±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-007 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):  18.06
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -8.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1557
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6870
   Biowin6 (MITI Non-Linear Model):   0.6238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1609
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.1909 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2152
      Log Koc:  3.333 

 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 = 1.472 (BCF = 29.62)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.122E+007  hours   (1.718E+006 days)
    Half-Life from Model Lake : 4.497E+008  hours   (1.874E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0011          1.17         1000       
   Water     11.2            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.14            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement