Isoamyl Phenylacetate

Molecular FormulaC₁₃H₁₈O₂
Average mass206.281 Da
Monoisotopic mass206.130676 Da
ChemSpider ID7318

More details:

Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

102-19-2 [RN]

203-012-6 [EINECS]

3-Methylbutyl phenylacetate [ACD/IUPAC Name]

3-Methylbutyl-phenylacetat [German] [ACD/IUPAC Name]

Benzeneacetic acid, 3-methylbutyl ester [ACD/Index Name]

Isoamyl Phenylacetate

Isopentyl phenylacetate

Phénylacétate de 3-méthylbutyle [French] [ACD/IUPAC Name]

[102-19-2] [RN]

2-phenylacetic acid isoamyl ester

More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.0±0.1 g/cm³
Boiling Point:	274.8±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	51.3±3.0 kJ/mol
Flash Point:	103.2±17.1 °C
Index of Refraction:	1.494
Molar Refractivity:	60.7±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	3.91
ACD/LogD (pH 5.5):	3.72
ACD/BCF (pH 5.5):	396.81
ACD/KOC (pH 5.5):	2521.55
ACD/LogD (pH 7.4):	3.72
ACD/BCF (pH 7.4):	396.81
ACD/KOC (pH 7.4):	2521.55
Polar Surface Area:	26 Å²
Polarizability:	24.1±0.5 10^-24cm³
Surface Tension:	34.3±3.0 dyne/cm
Molar Volume:	208.6±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0068  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.47
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -2.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4765
   Biowin6 (MITI Non-Linear Model):   0.5722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3542
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.944 Pa (0.00708 mm Hg)
  Log Koa (Koawin est  ): 6.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-006 
       Octanol/air (Koa) model:  1.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  0.000102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4956 E-12 cm3/molecule-sec
      Half-Life =     1.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1359
      Log Koc:  3.133 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.719E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.664  days   
  Kb Half-Life at pH 7:       1.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.358 (BCF = 228.2)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.58  hours
    Half-Life from Model Lake :      344.9  hours   (14.37 days)

 Removal In Wastewater Treatment:
    Total removal:              30.10  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    28.15  percent
    Total to Air:                1.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             27           1000       
   Water     21.7            360          1000       
   Soil      73.6            720          1000       
   Sediment  2.59            3.24e+003    0          
     Persistence Time: 469 hr

Search ChemSpider:

Search Google:

Results 1 - 7 of 7 (Click here to explore results)

Synthesis of 3-hydroxy-2,3,4,5-tetrahydro-3-methyl[1]benzoxepins by ring-closure of isoprenyl terminal epoxides. Kenneth J. Baird, Michael F. Grundon , J. Chem. Soc., Perkin Trans. 1 , 1980 , 1820

Kinetics by thermometry: an aldol condensation reaction. Igor Eskendirov, Bukasa Kabongo, Leslie Glasser, Valery D. Sokolovskii , J. Chem. Soc., Faraday Trans. , 1995 , 91 , 991

Exohedral functionalization vs. core expansion of siliconoids with Group 9 metals: catalytic activity in alkene isomerization. Nadine E. Poitiers, Luisa Giarrana, Volker Huch, Michael Zimmer, David Scheschkewitz , Chem. Sci. , 2020 , 11 , 7782

Vacuum ultraviolet photoelectron spectroscopy of transient species. Part 4.—Difluoromethylene and ozone. J. M. Dyke, L. Golob, Neville Jonathan, A. Morris, M. Okuda , J. Chem. Soc., Faraday Trans. 2 , 1974 , 70 , 1828

Metal-to-metal transfer of vinyl ligands: ruthenium-catalysed synthesis of vinylmercury compounds. Joseph R. Crook, Barbara Chamberlain, Roger J. Mawby, Fritjof C. F. Körber, Amanda J. Reid, Colin D. Reynolds , J. Chem. Soc., Dalton Trans. , 1992 , 843

Preparation and Diels–Alder reactivity of benzothieno[2,3-c]- and benzothieno[3,2-c]-pyran-3-ones, benzothiophene-2,3-quinodimethane analogues; synthesis of dibenzothiophenes. P. Mark Jackson, Christopher J. Moody , J. Chem. Soc., Perkin Trans. 1 , 1990 , 681

Synthesis and structures of dilithium (1,2-diphosphido)-benzenes. Peter B. Hitchcock, Michael F. Lappert, Wing-Por Leung, Ping Yin , J. Chem. Soc., Dalton Trans. , 1995 , 3925

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library