ChemSpider 2D Image | ACM | C5H8O3

ACM

  • Molecular FormulaC5H8O3
  • Average mass116.115 Da
  • Monoisotopic mass116.047340 Da
  • ChemSpider ID13874867

More details:



Featured data source



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

105-45-3 [RN]
203-299-8 [EINECS]
3-Oxobutanoate de méthyle [French] [ACD/IUPAC Name]
3-Oxobutanoic acid methyl ester
ACETOACETIC ACID METHYL ESTER
ACM
AK5775000
Butanoic acid, 3-oxo-, methyl ester [ACD/Index Name]
MAA
Methyl 3-oxobutanoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CW4I82QAX1 [DBID]
MFCD00008784 [DBID]
00500_FLUKA [DBID]
10913_FLUKA [DBID]
14610_FLUKA [DBID]
537365_ALDRICH [DBID]
AI3-06000 [DBID]
CCRIS 2302 [DBID]
HSDB 1083 [DBID]
PubChem Substance ID 24851494 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 169.4±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 61.6±18.5 °C
Index of Refraction: 1.399
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.22
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.20
Polar Surface Area: 43 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 111.7±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) =  -0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24  (Modified Grain method)
    MP  (exp database):  27.5 deg C
    BP  (exp database):  171.7 deg C
    VP  (exp database):  8.92E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.944 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.06e+005
       log Kow used: -0.69 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8475e+005 mg/L
    Wat Sol (Exper. database match) =  500000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.73E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.69  (KowWin est)
  Log Kaw used:  -4.952  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8733
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0603  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8784
   Biowin6 (MITI Non-Linear Model):   0.9489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4829
 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):  126 Pa (0.944 mm Hg)
  Log Koa (Koawin est  ): 4.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-008 
       Octanol/air (Koa) model:  4.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.61E-007 
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  3.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5368 E-12 cm3/molecule-sec
      Half-Life =    19.927 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035
      Log Koc:  0.015 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2312  hours   (96.34 days)
    Half-Life from Model Lake : 2.531E+004  hours   (1055 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.72            478          1000       
   Water     41.9            360          1000       
   Soil      54.3            720          1000       
   Sediment  0.0767          3.24e+003    0          
     Persistence Time: 460 hr




                    

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