InChI=1/C16H22O3/c1-4-5-12-18-16(17)11-8-14-6-9-15(10-7-14)19-13(2)3/h6-11,13H,4-5,12H2,1-3H3/b11-8+

Inherent Properties, Identifiers and References

ChemSpider ID:	4512493
Empirical Formula:	C₁₆H₂₂O₃
Molecular Weight:	262.3441
Nominal Mass:	262 Da
Average Mass:	262.3441 Da
Monoisotopic Mass:	262.156895 Da

Systematic Name:

butyl (2E)-3-[4-(1-methylethoxy)phenyl]prop-2-enoate

SMILES:

O=C(OCCCC)\C=C\c1ccc(OC(C)C)cc1 Copy

InChI:

InChI=1/C16H22O3/c1-4-5-12-18-16(17)11-8-14-6-9-15(10-7-14)19-13(2)3/h6-11,13H,4-5,12H2,1-3H3/b11-8+ Copy

InChIKey:

WYZSIODQHOOTRM-DHZHZOJOBF

Std. InChI:

InChI=1S/C16H22O3/c1-4-5-12-18-16(17)11-8-14-6-9-15(10-7-14)19-13(2)3/h6-11,13H,4-5,12H2,1-3H3/b11-8+ Copy

Std. InChIKey:

WYZSIODQHOOTRM-DHZHZOJOSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	4.60	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.59	ACD/LogD (pH 7.4):	4.59
ACD/BCF (pH 5.5):	1828.2	ACD/BCF (pH 7.4):	1828.2
ACD/KOC (pH 5.5):	7525.83	ACD/KOC (pH 7.4):	7525.83
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	8	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.521	Molar Refractivity:	78.35 cm³
Molar Volume:	257.3 cm³	Polarizability:	31.06 10^-24cm³
Surface Tension:	35.4 dyne/cm	Density:	1.019 g/cm³
Flash Point:	158.4 °C	Enthalpy of Vaporization:	62.49 kJ/mol
Boiling Point:	377.2 °C at 760 mmHg	Vapour Pressure:	6.88E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000267 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):  1.544
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-006  atm-m3/mole
   Group Method:   5.60E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.713E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -4.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0372
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9998  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0444  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6147
   Biowin6 (MITI Non-Linear Model):   0.6237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0129
 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):  0.0356 Pa (0.000267 mm Hg)
  Log Koa (Koawin est  ): 9.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-005 
       Octanol/air (Koa) model:  0.000393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00303 
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  0.0305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6930 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  59.3530 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.264 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.163 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3290
      Log Koc:  3.517 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.614E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.285  years  
  Kb Half-Life at pH 7:      22.845  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.011 (BCF = 1026)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        171  hours   (7.125 days)
    Half-Life from Model Lake :       2001  hours   (83.38 days)

 Removal In Wastewater Treatment:
    Total removal:              71.23  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.52  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.332           3.86         1000       
   Water     19.7            360          1000       
   Soil      64.7            720          1000       
   Sediment  15.3            3.24e+003    0          
     Persistence Time: 537 hr

SimBioSys LASSO