InChI=1/C13H18O3/c1-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15-2/h5-8H,3-4,9-10H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	107237
Empirical Formula:	C₁₃H₁₈O₃
Molecular Weight:	222.2802
Nominal Mass:	222 Da
Average Mass:	222.2802 Da
Monoisotopic Mass:	222.125594 Da

Systematic Name:

methyl (4-butoxyphenyl)acetate

SMILES:

O=C(OC)Cc1ccc(OCCCC)cc1 Copy

InChI:

InChI=1/C13H18O3/c1-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15-2/h5-8H,3-4,9-10H2,1-2H3 Copy

InChIKey:

IEPLOMKGNGXJAW-UHFFFAOYAS

Std. InChI:

InChI=1S/C13H18O3/c1-3-4-9-16-12-7-5-11(6-8-12)10-13(14)15-2/h5-8H,3-4,9-10H2,1-2H3 Copy

Std. InChIKey:

IEPLOMKGNGXJAW-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.48	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.48	ACD/LogD (pH 7.4):	3.48
ACD/BCF (pH 5.5):	257.8	ACD/BCF (pH 7.4):	257.8
ACD/KOC (pH 5.5):	1851.84	ACD/KOC (pH 7.4):	1851.84
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	7	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.493	Molar Refractivity:	62.78 cm³
Molar Volume:	215.7 cm³	Polarizability:	24.89 10^-24cm³
Surface Tension:	34.8 dyne/cm	Density:	1.03 g/cm³
Flash Point:	124.7 °C	Enthalpy of Vaporization:	54.64 kJ/mol
Boiling Point:	305.9 °C at 760 mmHg	Vapour Pressure:	0.000798 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000803  (Modified Grain method)
    Subcooled liquid VP: 0.00187 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):  26.32
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.924E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -4.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1109
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0135  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0337  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7160
   Biowin6 (MITI Non-Linear Model):   0.8265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2835
 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):  0.249 Pa (0.00187 mm Hg)
  Log Koa (Koawin est  ): 7.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000434 
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0298 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  625.6
      Log Koc:  2.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.099 (BCF = 125.6)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      446.9  hours   (18.62 days)
    Half-Life from Model Lake :       5000  hours   (208.3 days)

 Removal In Wastewater Treatment:
    Total removal:              16.71  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.41  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.669           7.33         1000       
   Water     24.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  1.43            3.24e+003    0          
     Persistence Time: 472 hr

SimBioSys LASSO

RSC Databases