ChemSpider 2D Image | 2-Hydroxy-4-(2-hydroxy-3-octoxypropoxy)benzophenone | C24H32O5

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

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID96367

More details:

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

[2-Hydroxy-4-[2-hydroxy-3-(octyloxy)propoxy]phenyl]phenylmethanone
{2-Hydroxy-4-[2-hydroxy-3-(octyloxy)propoxy]phenyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{2-Hydroxy-4-[2-hydroxy-3-(octyloxy)propoxy]phenyl}(phenyl)methanone [ACD/IUPAC Name]
{2-Hydroxy-4-[2-hydroxy-3-(octyloxy)propoxy]phényl}(phényl)méthanone [French] [ACD/IUPAC Name]
2-Hydroxy-4-(2-hydroxy-3-(octoxy)propoxy)phenyl phenyl ketone
2-Hydroxy-4-(2-hydroxy-3-octoxypropoxy)benzophenone
68083-40-9 [RN]
Methanone, (2-hydroxy-4-(2-hydroxy-3-(octyloxy)propoxy)phenyl)phenyl-
Methanone, [2-hydroxy-4-[2-hydroxy-3-(octyloxy)propoxy]phenyl]phenyl- [ACD/Index Name]
268-389-1 [EINECS]
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: 560.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 186.0±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 6.37
ACD/BCF (pH 5.5): 40670.91
ACD/KOC (pH 5.5): 69136.73
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 23131.71
ACD/KOC (pH 7.4): 39321.73
Polar Surface Area: 76 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 359.3±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-013  (Modified Grain method)
    Subcooled liquid VP: 3.38E-011 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):  0.5695
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.313E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -11.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8593
   Biowin2 (Non-Linear Model)     :   0.7952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7581  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5206
   Biowin6 (MITI Non-Linear Model):   0.3210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2961
 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):  4.51E-009 Pa (3.38E-011 mm Hg)
  Log Koa (Koawin est  ): 17.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  666 
       Octanol/air (Koa) model:  3.18E+004 
   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 = 237.3036 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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    :  2840
      Log Koc:  3.453 

 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 = 1.153 (BCF = 14.24)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+010  hours   (5.918E+008 days)
    Half-Life from Model Lake : 1.549E+011  hours   (6.456E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.0236          1.08         1000       
   Water     9.24            360          1000       
   Soil      52.8            720          1000       
   Sediment  37.9            3.24e+003    0          
     Persistence Time: 980 hr

Click to predict properties on the Chemicalize site


Advertisement