ChemSpider 2D Image | PC4961000 | C16H16O2

PC4961000

  • Molecular FormulaC16H16O2
  • Average mass240.297 Da
  • Monoisotopic mass240.115036 Da
  • ChemSpider ID35550

More details:

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

(4-Methoxy-3-methylphenyl)(3-methylphenyl)methanon [German] [ACD/IUPAC Name]
(4-Methoxy-3-methylphenyl)(3-methylphenyl)methanone [ACD/IUPAC Name]
(4-Méthoxy-3-méthylphényl)(3-méthylphényl)méthanone [French] [ACD/IUPAC Name]
1OR B1 DVR C1 [WLN]
255-300-6 [EINECS]
41295-28-7 [RN]
4-Methoxy-3,3'-dimethylbenzophenone
Methanone, (4-methoxy-3-methylphenyl)(3-methylphenyl)- [ACD/Index Name]
methoxyphenone
MFCD00128925 [MDL number]
More...

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

0FKO9511Y1 [DBID]
1966899 [DBID]
34354_RIEDEL [DBID]
BRN 1966899 [DBID]
NK 049 [DBID]
UNII:0FKO9511Y1 [DBID]
UNII-0FKO9511Y1 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 174.4±21.4 °C
Index of Refraction: 1.559
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1069.73
ACD/KOC (pH 5.5): 5128.06
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1069.73
ACD/KOC (pH 7.4): 5128.06
Polar Surface Area: 26 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 224.1±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-005  (Modified Grain method)
    MP  (exp database):  62.3 deg C
    Subcooled liquid VP: 0.00012 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):  5.443
       log Kow used: 4.32 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5644 mg/L
    Wat Sol (Exper. database match) =  2.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.125E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8812
   Biowin2 (Non-Linear Model)     :   0.9273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4511
   Biowin6 (MITI Non-Linear Model):   0.3142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8689
 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):  0.016 Pa (0.00012 mm Hg)
  Log Koa (Koawin est  ): 9.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  0.000895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00673 
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.0668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3109 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2054
      Log Koc:  3.313 

 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 = 1.788 (BCF = 61.43)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6484  hours   (270.2 days)
    Half-Life from Model Lake : 7.087E+004  hours   (2953 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.252           9.4          1000       
   Water     14.6            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  7.23            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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