InChI=1/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	62361
Empirical Formula:	C₁₄H₁₂O₂
Molecular Weight:	212.2439
Nominal Mass:	212 Da
Average Mass:	212.2439 Da
Monoisotopic Mass:	212.08373 Da

Systematic Name:

(4-methoxyphenyl)(phenyl)methanone

SMILES:

O=C(c1ccc(OC)cc1)c2ccccc2 Copy

InChI:

InChI=1/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3 Copy

InChIKey:

SWFHGTMLYIBPPA-UHFFFAOYAU

Std. InChI:

InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3 Copy

Std. InChIKey:

SWFHGTMLYIBPPA-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	3.23	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.23	ACD/LogD (pH 7.4):	3.23
ACD/BCF (pH 5.5):	168.3	ACD/BCF (pH 7.4):	168.3
ACD/KOC (pH 5.5):	1364.71	ACD/KOC (pH 7.4):	1364.71
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.568	Molar Refractivity:	62.72 cm³
Molar Volume:	191.5 cm³	Polarizability:	24.86 10^-24cm³
Surface Tension:	40.6 dyne/cm	Density:	1.108 g/cm³
Flash Point:	155.7 °C	Enthalpy of Vaporization:	60.01 kJ/mol
Boiling Point:	355 °C at 760 mmHg	Vapour Pressure:	3.22E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-005  (Modified Grain method)
    MP  (exp database):  61.5 deg C
    BP  (exp database):  355 deg C
    Subcooled liquid VP: 0.0001 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):  66.21
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -5.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9133
   Biowin2 (Non-Linear Model)     :   0.9731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4680
   Biowin6 (MITI Non-Linear Model):   0.4146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0981
 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):  0.0133 Pa (0.0001 mm Hg)
  Log Koa (Koawin est  ): 8.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  8.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00806 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.00705 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2099 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  767
      Log Koc:  2.885 

 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 = 0.946 (BCF = 8.822)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7419  hours   (309.1 days)
    Half-Life from Model Lake : 8.105E+004  hours   (3377 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.294           11.6         1000       
   Water     16.4            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.632           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

User Data

experimental physchem properties

Melting Point: 60-63

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 354-356

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

miscellaneous

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

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