InChI=1/C15H22O2/c1-3-4-5-6-7-12-15(16)17-14-11-9-8-10-13(14)2/h8-11H,3-7,12H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	200191
Empirical Formula:	C₁₅H₂₂O₂
Molecular Weight:	234.334
Nominal Mass:	234 Da
Average Mass:	234.334 Da
Monoisotopic Mass:	234.16198 Da

Systematic Name:

2-methylphenyl octanoate

SMILES:

O=C(Oc1ccccc1C)CCCCCCC Copy

InChI:

InChI=1/C15H22O2/c1-3-4-5-6-7-12-15(16)17-14-11-9-8-10-13(14)2/h8-11H,3-7,12H2,1-2H3 Copy

InChIKey:

NMAANFSPVGBLMC-UHFFFAOYAQ

Std. InChI:

InChI=1S/C15H22O2/c1-3-4-5-6-7-12-15(16)17-14-11-9-8-10-13(14)2/h8-11H,3-7,12H2,1-2H3 Copy

Std. InChIKey:

NMAANFSPVGBLMC-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	5.20	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.491	Molar Refractivity:	70.21 cm³
Molar Volume:	242.3 cm³	Polarizability:	27.83 10^-24cm³
Surface Tension:	33.9 dyne/cm	Density:	0.966 g/cm³
Flash Point:	111.9 °C	Enthalpy of Vaporization:	55.75 kJ/mol
Boiling Point:	316.2 °C at 760 mmHg	Vapour Pressure:	0.000416 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000353  (Modified Grain method)
    Subcooled liquid VP: 0.000903 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):  1.313
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.290E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -1.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9733
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9391  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7300
   Biowin6 (MITI Non-Linear Model):   0.8307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0131
 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):  0.12 Pa (0.000903 mm Hg)
  Log Koa (Koawin est  ): 6.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  1.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000899 
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.000147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1993 E-12 cm3/molecule-sec
      Half-Life =     0.955 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4943
      Log Koc:  3.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.772E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.846  days   
  Kb Half-Life at pH 7:     118.463  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.214 (BCF = 1639)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000392 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.848  hours
    Half-Life from Model Lake :      170.3  hours   (7.098 days)

 Removal In Wastewater Treatment:
    Total removal:              81.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    77.88  percent
    Total to Air:                2.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05            22.9         1000       
   Water     13.7            360          1000       
   Soil      65.8            720          1000       
   Sediment  18.5            3.24e+003    0          
     Persistence Time: 526 hr

SimBioSys LASSO