ChemSpider 2D Image | pidobenzone | C11H11NO4

pidobenzone

  • Molecular FormulaC11H11NO4
  • Average mass221.209 Da
  • Monoisotopic mass221.068802 Da
  • ChemSpider ID2310150

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

138506-45-3 [RN]
4-Hydroxyphenyl 5-oxo-L-prolinate [ACD/IUPAC Name]
4-Hydroxyphenyl-5-oxo-L-prolinat [German] [ACD/IUPAC Name]
5-Oxo-L-prolinate de 4-hydroxyphényle [French] [ACD/IUPAC Name]
5-Oxo-L-proline p-Hydroxyphenyl Ester
6993 [Beilstein]
L-Proline, 5-oxo-, 4-hydroxyphenyl ester [ACD/Index Name]
pidobenzona [Spanish] [INN]
pidobenzone [INN]
pidobenzone [French] [INN]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 495.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 253.6±27.3 °C
Index of Refraction: 1.586
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.35
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.17
Polar Surface Area: 76 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 162.8±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-008  (Modified Grain method)
    Subcooled liquid VP: 7.56E-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):  7.499e+004
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.772E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -11.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1424
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8527  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0027  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6734
   Biowin6 (MITI Non-Linear Model):   0.6866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0615
 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):  0.000101 Pa (7.56E-007 mm Hg)
  Log Koa (Koawin est  ): 12.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4793 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  279
      Log Koc:  2.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.323E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.474  years  
  Kb Half-Life at pH 7:      34.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+010  hours   (1.38E+009 days)
    Half-Life from Model Lake : 3.612E+011  hours   (1.505E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.46e-006       7.24         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 586 hr

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