ChemSpider 2D Image | MFCD00026578 | C25H34O3

MFCD00026578

  • Molecular FormulaC25H34O3
  • Average mass382.536 Da
  • Monoisotopic mass382.250793 Da
  • ChemSpider ID68807

More details:

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

[4-(Dodecyloxy)-2-hydroxyphenyl](phenyl)methanon [German] [ACD/IUPAC Name]
[4-(Dodecyloxy)-2-hydroxyphenyl](phenyl)methanone [ACD/IUPAC Name]
[4-(Dodécyloxy)-2-hydroxyphényl](phényl)méthanone [French] [ACD/IUPAC Name]
2985-59-3 [RN]
2-Hydroxy-4-dodecyloxybenzophenone
4-dodecyloxy-2-hydroxybenzophenone
Benzophenone, 4-dodecyloxy-2-hydroxy-
Methanone, (4-(dodecyloxy)-2-hydroxyphenyl)phenyl-
Methanone, [4-(dodecyloxy)-2-hydroxyphenyl]phenyl- [ACD/Index Name]
MFCD00026578
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 506.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 163.6±19.4 °C
    Index of Refraction: 1.534
    Molar Refractivity: 115.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 9.48
    ACD/LogD (pH 5.5): 9.14
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 2224211.50
    ACD/LogD (pH 7.4): 8.92
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 1355763.75
    Polar Surface Area: 47 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 371.6±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) =  8.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-011  (Modified Grain method)
    Subcooled liquid VP: 6.27E-009 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):  0.0003549
       log Kow used: 8.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.93  (KowWin est)
  Log Kaw used:  -4.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0565
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5610
   Biowin6 (MITI Non-Linear Model):   0.4580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0463
 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):  8.36E-007 Pa (6.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59 
       Octanol/air (Koa) model:  15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.7892 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.065E+006
      Log Koc:  6.027 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 8.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3370  hours   (140.4 days)
    Half-Life from Model Lake : 3.693E+004  hours   (1539 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0165          1.15         1000       
   Water     1.89            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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