ChemSpider 2D Image | Amyl lactate | C8H16O3

Amyl lactate

  • Molecular FormulaC8H16O3
  • Average mass160.211 Da
  • Monoisotopic mass160.109940 Da
  • ChemSpider ID91383

More details:






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

228-974-4 [EINECS]
2-Hydroxypropanoate de pentyle [French] [ACD/IUPAC Name]
6382-06-5 [RN]
Amyl lactate
Lactic acid, pentyl ester
n-Amyl lactate
Pentyl 2-hydroxypropanoate [ACD/IUPAC Name]
Pentyl-2-hydroxypropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-hydroxy-, pentyl ester [ACD/Index Name]
1637174
More...

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

N3400NO5KU [DBID]
UNII:N3400NO5KU [DBID]
AI3-00588 [DBID]
NSC406253 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1146 (estimated with error: 89) NIST Spectra mainlib_5750
    • Retention Index (Normal Alkane):

      1097 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6382065; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1075 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 6382065; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 21, 2006, 333-342.) NIST Spectra nist ri
      1610 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 6382065; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 204.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.3±6.0 kJ/mol
Flash Point: 79.2±6.4 °C
Index of Refraction: 1.436
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.31
ACD/KOC (pH 5.5): 245.35
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.31
ACD/KOC (pH 7.4): 245.35
Polar Surface Area: 47 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 162.0±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.748e+004
       log Kow used: 1.29 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20501 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1126
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4436  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2441  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8882
   Biowin6 (MITI Non-Linear Model):   0.9529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6019
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 3.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  1.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  8.28E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3925 E-12 cm3/molecule-sec
      Half-Life =     1.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.482E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.460  days   
  Kb Half-Life at pH 7:      84.602  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.294 (BCF = 1.966)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.85  hours
    Half-Life from Model Lake :      191.8  hours   (7.99 days)

 Removal In Wastewater Treatment:
    Total removal:               7.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                5.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.75            30.6         1000       
   Water     39              208          1000       
   Soil      53.2            416          1000       
   Sediment  0.0793          1.87e+003    0          
     Persistence Time: 196 hr




                    

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