ChemSpider 2D Image | 2-Hydroxy-4-(2-hydroxy-3-decyloxypropoxy)benzophenone | C26H36O5

2-Hydroxy-4-(2-hydroxy-3-decyloxypropoxy)benzophenone

  • Molecular FormulaC26H36O5
  • Average mass428.561 Da
  • Monoisotopic mass428.256287 Da
  • ChemSpider ID96376

More details:

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

(4-(3-(Decyloxy)-2-hydroxypropoxy)-2-hydroxyphenyl) phenyl ketone
[4-[3-(Decyloxy)-2-hydroxypropoxy]-2-hydroxyphenyl]phenylmethanone
{4-[3-(Decyloxy)-2-hydroxypropoxy]-2-hydroxyphenyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{4-[3-(Decyloxy)-2-hydroxypropoxy]-2-hydroxyphenyl}(phenyl)methanone [ACD/IUPAC Name]
{4-[3-(Décyloxy)-2-hydroxypropoxy]-2-hydroxyphényl}(phényl)méthanone [French] [ACD/IUPAC Name]
268-462-8 [EINECS]
2-Hydroxy-4-(2-hydroxy-3-decyloxypropoxy)benzophenone
68092-49-9 [RN]
Methanone, (4-(3-(decyloxy)-2-hydroxypropoxy)-2-hydroxyphenyl)phenyl-
Methanone, [4-[3-(decyloxy)-2-hydroxypropoxy]-2-hydroxyphenyl]phenyl- [ACD/Index Name]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 580.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 188.5±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 7.73
ACD/BCF (pH 5.5): 441908.47
ACD/KOC (pH 5.5): 381329.78
ACD/LogD (pH 7.4): 7.49
ACD/BCF (pH 7.4): 251307.88
ACD/KOC (pH 7.4): 216857.52
Polar Surface Area: 76 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 392.3±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-014  (Modified Grain method)
    Subcooled liquid VP: 6.48E-012 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):  0.05519
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.627E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -11.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8460
   Biowin2 (Non-Linear Model)     :   0.7227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5360
   Biowin6 (MITI Non-Linear Model):   0.3318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2441
 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):  8.64E-010 Pa (6.48E-012 mm Hg)
  Log Koa (Koawin est  ): 17.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+003 
       Octanol/air (Koa) model:  1.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.1297 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9660
      Log Koc:  3.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.410 (BCF = 25.69)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.359E+009  hours   (3.483E+008 days)
    Half-Life from Model Lake : 9.119E+010  hours   (3.8E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.0144          1.07         1000       
   Water     2.41            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  65.3            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement