ChemSpider 2D Image | 2,4-Dimethoxy-4'-hydroxybenzophenone | C15H14O4

2,4-Dimethoxy-4'-hydroxybenzophenone

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID600047

More details:






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

(2,4-Dimethoxyphenyl)(4-hydroxyphenyl)methanon [German] [ACD/IUPAC Name]
(2,4-Dimethoxyphenyl)(4-hydroxyphenyl)methanone [ACD/IUPAC Name]
(2,4-Dimethoxyphenyl)-(4-hydroxyphenyl)methanone
(2,4-Diméthoxyphényl)(4-hydroxyphényl)méthanone [French] [ACD/IUPAC Name]
2,4-Dimethoxy-4'-hydroxybenzophenone
41351-30-8 [RN]
4'-Hydroxy-2,4-dimethoxybenzophenone
Methanone, (2,4-dimethoxyphenyl)(4-hydroxyphenyl)- [ACD/Index Name]
MFCD00137850 [MDL number]
[41351-30-8]
More...

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

38759_FLUKA [DBID]
542113_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00057587 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 467.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 178.2±22.2 °C
Index of Refraction: 1.581
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.09
ACD/KOC (pH 5.5): 547.48
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 32.24
ACD/KOC (pH 7.4): 374.77
Polar Surface Area: 56 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 214.0±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-007  (Modified Grain method)
    Subcooled liquid VP: 3.84E-006 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):  310.5
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1222.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -10.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0110
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5745
   Biowin6 (MITI Non-Linear Model):   0.4792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0538
 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):  0.000512 Pa (3.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00586 
       Octanol/air (Koa) model:  5.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7992 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  902.6
      Log Koc:  2.955 

 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 = 0.638 (BCF = 4.346)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+009  hours   (5.545E+007 days)
    Half-Life from Model Lake : 1.452E+010  hours   (6.049E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       6.9e-006        1.27         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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