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

4,4'-Dimethoxy-2-Hydroxybenzophenone

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID86797

More details:

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

(2-Hydroxy-4-methoxyphenyl)(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
(2-Hydroxy-4-methoxyphenyl)(4-methoxyphenyl)methanone [ACD/IUPAC Name]
(2-Hydroxy-4-méthoxyphényl)(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
4,4'-Dimethoxy-2-Hydroxybenzophenone
6131-38-0 [RN]
Methanone, (2-hydroxy-4-methoxyphenyl)(4-methoxyphenyl)- [ACD/Index Name]
(2-hydroxy-4-methoxyphenyl)-(4-methoxyphenyl)methanone
2-Hydroxy-4,4'-dimethoxybenzophenone
2-hydroxy-4-methoxyphenyl 4-methoxyphenyl ketone
4-08-00-03164 [Beilstein]
More...

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

BRN 1982245 [DBID]
NCIOpen2_002283 [DBID]
NSC 56770 [DBID]
NSC56770 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 155.5±20.8 °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: 3.69
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 302.58
ACD/KOC (pH 5.5): 2066.60
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 128.94
ACD/KOC (pH 7.4): 880.65
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) =  3.61

 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):  67.39
       log Kow used: 3.61 (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 :   8.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -7.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.049
      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  ): 11.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00586 
       Octanol/air (Koa) model:  0.0275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.687 

 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 = 1.236 (BCF = 17.23)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+006  hours   (4.405E+004 days)
    Half-Life from Model Lake : 1.153E+007  hours   (4.806E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.00714         1.27         1000       
   Water     12.3            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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