InChI=1/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	66888
Empirical Formula:	C₁₂H₁₆O₂
Molecular Weight:	192.2542
Nominal Mass:	192 Da
Average Mass:	192.2542 Da
Monoisotopic Mass:	192.11503 Da

Systematic Name:

1-(4-methoxyphenyl)pentan-1-one

SMILES:

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

InChI:

InChI=1/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3 Copy

InChIKey:

HNHLNYCFOLMJHR-UHFFFAOYAJ

Std. InChI:

InChI=1S/C12H16O2/c1-3-4-5-12(13)10-6-8-11(14-2)9-7-10/h6-9H,3-5H2,1-2H3 Copy

Std. InChIKey:

HNHLNYCFOLMJHR-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.33	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.33	ACD/LogD (pH 7.4):	3.33
ACD/BCF (pH 5.5):	201.32	ACD/BCF (pH 7.4):	201.32
ACD/KOC (pH 5.5):	1551.4	ACD/KOC (pH 7.4):	1551.4
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.496	Molar Refractivity:	56.85 cm³
Molar Volume:	194.4 cm³	Polarizability:	22.54 10^-24cm³
Surface Tension:	33.6 dyne/cm	Density:	0.988 g/cm³
Flash Point:	129.5 °C	Enthalpy of Vaporization:	54.45 kJ/mol
Boiling Point:	304.2 °C at 760 mmHg	Vapour Pressure:	0.000888 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):  280.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00271  (Modified Grain method)
    Subcooled liquid VP: 0.00533 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):  83.89
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-006  atm-m3/mole
   Group Method:   2.50E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.172E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9032
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8943  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6351
   Biowin6 (MITI Non-Linear Model):   0.7190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1584
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.711 Pa (0.00533 mm Hg)
  Log Koa (Koawin est  ): 7.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-006 
       Octanol/air (Koa) model:  7.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000152 
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.0006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0906 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.1
      Log Koc:  2.335 

 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 = 0.945 (BCF = 8.819)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      33.89  hours   (1.412 days)
    Half-Life from Model Lake :      485.9  hours   (20.25 days)

 Removal In Wastewater Treatment:
    Total removal:               9.40  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.99  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.952           9.48         1000       
   Water     23.7            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.615           3.24e+003    0          
     Persistence Time: 453 hr

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