ChemSpider 2D Image | n-Amyl acetoacetate | C9H16O3

n-Amyl acetoacetate

  • Molecular FormulaC9H16O3
  • Average mass172.221 Da
  • Monoisotopic mass172.109940 Da
  • ChemSpider ID122391

More details:






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

3-Oxobutanoate de pentyle [French] [ACD/IUPAC Name]
Acetoacetic acid, n-amyl ester
Butanoic acid, 3-oxo-, pentyl ester [ACD/Index Name]
n-Amyl acetoacetate
Pentyl 3-oxobutanoate [ACD/IUPAC Name]
Pentyl acetoacetate
Pentyl-3-oxobutanoat [German] [ACD/IUPAC Name]
[6624-84-6]
6624-84-6 [RN]
Acetoacetic acid n-amyl ester
More...

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

NSC409883 [DBID]
NSC53843 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 219.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 86.0±18.5 °C
Index of Refraction: 1.426
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.00
ACD/KOC (pH 5.5): 397.18
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 29.99
ACD/KOC (pH 7.4): 397.01
Polar Surface Area: 43 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 177.7±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0832  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4940
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6167.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.817E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -4.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9550
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2346  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9091
   Biowin6 (MITI Non-Linear Model):   0.9535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2691
 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):  10.4 Pa (0.0783 mm Hg)
  Log Koa (Koawin est  ): 6.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-007 
       Octanol/air (Koa) model:  3.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  2.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2995 E-12 cm3/molecule-sec
      Half-Life =     1.698 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.98
      Log Koc:  1.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.572E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.546  days   
  Kb Half-Life at pH 7:     175.462  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.278 (BCF = 1.896)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2101  hours   (87.53 days)
    Half-Life from Model Lake : 2.303E+004  hours   (959.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            40.8         1000       
   Water     38              360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 428 hr




                    

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