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ChemSpider 2D Image | 2-Hydroxy-5-methylbenzophenone | C14H12O2

2-Hydroxy-5-methylbenzophenone

  • Molecular FormulaC14H12O2
  • Average mass212.244 Da
  • Monoisotopic mass212.083725 Da
  • ChemSpider ID66485

More details:






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

(2-Hydroxy-5-methylphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2-Hydroxy-5-methylphenyl)(phenyl)methanone [ACD/IUPAC Name]
(2-Hydroxy-5-méthylphényl)(phényl)méthanone [French] [ACD/IUPAC Name]
1470-57-1 [RN]
216-002-1 [EINECS]
2-Hydroxy-5-methylbenzophenone
Methanone, (2-hydroxy-5-methylphenyl)phenyl- [ACD/Index Name]
(2-hydroxy-5-methylphenyl)-phenylmethanone
(2-Hydroxy-5-methylphenyl)phenylmethanone
(2-Hydroxy-5-methyl-phenyl)-phenyl-methanone
More...

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

85W615BMP7 [DBID]
MFCD00002379 [DBID]
H38608_ALDRICH [DBID]
NSC296 [DBID]
UNII:85W615BMP7 [DBID]
UNII-85W615BMP7 [DBID]
ZINC00136134 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 340.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 144.8±17.2 °C
Index of Refraction: 1.605
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 724.81
ACD/KOC (pH 5.5): 3879.04
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 633.91
ACD/KOC (pH 7.4): 3392.57
Polar Surface Area: 37 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 182.3±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-006  (Modified Grain method)
    Subcooled liquid VP: 3.25E-005 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):  56.13
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1353.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -4.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9519
   Biowin2 (Non-Linear Model)     :   0.9441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3699
   Biowin6 (MITI Non-Linear Model):   0.2667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3921
 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):  0.00433 Pa (3.25E-005 mm Hg)
  Log Koa (Koawin est  ): 8.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.000209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0244 
       Mackay model           :  0.0525 
       Octanol/air (Koa) model:  0.0164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2961 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2885
      Log Koc:  3.460 

 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 = 1.533 (BCF = 34.14)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3037  hours   (126.5 days)
    Half-Life from Model Lake : 3.325E+004  hours   (1386 days)

 Removal In Wastewater Treatment:
    Total removal:              29.62  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.229           6.53         1000       
   Water     16.4            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  3.77            8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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