InChI=1/C17H26O2/c1-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)19-15(2)18/h11-14H,3-10H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	192154
Empirical Formula:	C₁₇H₂₆O₂
Molecular Weight:	262.3871
Nominal Mass:	262 Da
Average Mass:	262.3871 Da
Monoisotopic Mass:	262.19328 Da

Systematic Name:

4-nonylphenyl acetate

SMILES:

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

InChI:

InChI=1/C17H26O2/c1-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)19-15(2)18/h11-14H,3-10H2,1-2H3 Copy

InChIKey:

MVFMIAHEQSHOCH-UHFFFAOYAW

Std. InChI:

InChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)19-15(2)18/h11-14H,3-10H2,1-2H3 Copy

Std. InChIKey:

MVFMIAHEQSHOCH-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

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

ACD/LogP:	6.27	# 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:	10	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.489	Molar Refractivity:	79.57 cm³
Molar Volume:	275.4 cm³	Polarizability:	31.54 10^-24cm³
Surface Tension:	33.7 dyne/cm	Density:	0.952 g/cm³
Flash Point:	120.8 °C	Enthalpy of Vaporization:	59.81 kJ/mol
Boiling Point:	353.2 °C at 760 mmHg	Vapour Pressure:	3.64E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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):  0.1332
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -1.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9599
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9830  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8987  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5992
   Biowin6 (MITI Non-Linear Model):   0.6896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2095
 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):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 7.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  1.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.000818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5441 E-12 cm3/molecule-sec
      Half-Life =     0.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.647E+004
      Log Koc:  4.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.471 (BCF = 295.6)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.00069 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.027  hours
    Half-Life from Model Lake :      168.9  hours   (7.036 days)

 Removal In Wastewater Treatment:
    Total removal:              92.52  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.26  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.911           17.6         1000       
   Water     6.59            360          1000       
   Soil      39.9            720          1000       
   Sediment  52.6            3.24e+003    0          
     Persistence Time: 871 hr

SimBioSys LASSO