ChemSpider 2D Image | 2,4-Dimethylbenzophenone | C15H14O

2,4-Dimethylbenzophenone

  • Molecular FormulaC15H14O
  • Average mass210.271 Da
  • Monoisotopic mass210.104462 Da
  • ChemSpider ID63995

More details:

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

(2,4-Dimethylphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2,4-Dimethylphenyl)(phenyl)methanone [ACD/IUPAC Name]
(2,4-Diméthylphényl)(phényl)méthanone [French] [ACD/IUPAC Name]
(2,4-dimethylphenyl)(phenyl)methanone|2,4-DIMETHYLBENZOPHENONE
1140-14-3 [RN]
2,4-Dimethylbenzophenone
214-523-9 [EINECS]
Methanone, (2,4-dimethylphenyl)phenyl- [ACD/Index Name]
MFCD00008537 [MDL number]
(2,4-dimethylphenyl)-phenylmethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC825 [DBID]
ZINC01081516 [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: 320.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 135.4±14.2 °C
Index of Refraction: 1.570
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 905.32
ACD/KOC (pH 5.5): 4550.71
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 905.32
ACD/KOC (pH 7.4): 4550.71
Polar Surface Area: 17 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 200.1±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000129  (Modified Grain method)
    BP  (exp database):  321.5 deg C
    Subcooled liquid VP: 0.000619 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):  9.238
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.864E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -4.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8917
   Biowin2 (Non-Linear Model)     :   0.9257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.2431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8446
 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):  0.0825 Pa (0.000619 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E-005 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00131 
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  0.00351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1633 E-12 cm3/molecule-sec
      Half-Life =     0.755 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00211 (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 = 1.726 (BCF = 53.22)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      359.7  hours   (14.99 days)
    Half-Life from Model Lake :       4046  hours   (168.6 days)

 Removal In Wastewater Treatment:
    Total removal:              42.11  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.62  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.59            18.1         1000       
   Water     16.1            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  6.63            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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