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Search term: 13537-82-1 (Found by approved synonym)
ChemSpider 2D Image | NSC 84213 | C10H16O3

NSC 84213

  • Molecular FormulaC10H16O3
  • Average mass184.232 Da
  • Monoisotopic mass184.109940 Da
  • ChemSpider ID88633

More details:

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

13537-82-1 [RN]
236-910-1 [EINECS]
4-Méthyl-2-oxocyclohexanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Methyl-2-oxocyclohexanecarboxylic acid ethyl ester
Cyclohexanecarboxylic acid, 4-methyl-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-methyl-2-oxo-1-cyclohexanecarboxylate
Ethyl 4-methyl-2-oxocyclohexanecarboxylate [ACD/IUPAC Name]
Ethyl-4-methyl-2-oxocyclohexancarboxylat [German] [ACD/IUPAC Name]
MFCD00001632
NSC 84213
More...

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

AI3-18159 [DBID]
E35702_ALDRICH [DBID]
NSC84213 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 230.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 107.9±25.4 °C
Index of Refraction: 1.456
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.73
ACD/KOC (pH 5.5): 164.12
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.73
ACD/KOC (pH 7.4): 164.12
Polar Surface Area: 43 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 177.1±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00885  (Modified Grain method)
    Subcooled liquid VP: 0.0126 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):  2740
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8277.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.830E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -5.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9098  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7887  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7598
   Biowin6 (MITI Non-Linear Model):   0.8031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2018
 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):  1.68 Pa (0.0126 mm Hg)
  Log Koa (Koawin est  ): 6.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-006 
       Octanol/air (Koa) model:  8.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-005 
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  7.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4450 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.65
      Log Koc:  1.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.456 (BCF = 2.86)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3715  hours   (154.8 days)
    Half-Life from Model Lake : 4.064E+004  hours   (1693 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            13.9         1000       
   Water     36              360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0855          3.24e+003    0          
     Persistence Time: 428 hr

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