InChI=1/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	7401
Empirical Formula:	C₁₁H₁₄O₂
Molecular Weight:	178.2277
Nominal Mass:	178 Da
Average Mass:	178.2277 Da
Monoisotopic Mass:	178.09938 Da

Systematic Name:

4-methylphenyl 2-methylpropanoate

SMILES:

O=C(Oc1ccc(cc1)C)C(C)C Copy

InChI:

InChI=1/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3 Copy

InChIKey:

UPPSFGGDKACIKP-UHFFFAOYAK

Std. InChI:

InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3 Copy

Std. InChIKey:

UPPSFGGDKACIKP-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.89	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.89	ACD/LogD (pH 7.4):	2.89
ACD/BCF (pH 5.5):	93.22	ACD/BCF (pH 7.4):	93.22
ACD/KOC (pH 5.5):	894.08	ACD/KOC (pH 7.4):	894.08
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.496	Molar Refractivity:	51.64 cm³
Molar Volume:	176.7 cm³	Polarizability:	20.47 10^-24cm³
Surface Tension:	32.9 dyne/cm	Density:	1.008 g/cm³
Flash Point:	93.8 °C	Enthalpy of Vaporization:	48.1 kJ/mol
Boiling Point:	243.9 °C at 760 mmHg	Vapour Pressure:	0.0312 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0428  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  140.7
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.134E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -2.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8915
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7510  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5501
   Biowin6 (MITI Non-Linear Model):   0.6349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0706
 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):  5.48 Pa (0.0411 mm Hg)
  Log Koa (Koawin est  ): 5.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47E-007 
       Octanol/air (Koa) model:  5.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-005 
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  4.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8108 E-12 cm3/molecule-sec
      Half-Life =     2.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  358
      Log Koc:  2.554 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.157E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.409  days   
  Kb Half-Life at pH 7:     254.087  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.645 (BCF = 44.18)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.566  hours
    Half-Life from Model Lake :      194.5  hours   (8.103 days)

 Removal In Wastewater Treatment:
    Total removal:              11.63  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.81  percent
    Total to Air:                5.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.21            53.4         1000       
   Water     21.1            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.387           3.24e+003    0          
     Persistence Time: 435 hr

User Data

experimental physchem properties

Boiling Point: 237

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

Specific Gravity: 0.990-0.997

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.484-1.490

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: Colourless liquid, fruity odour

Visual appearance of the given substance.

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