ChemSpider 2D Image | OD5672000 | C6H12O3

OD5672000

  • Molecular FormulaC6H12O3
  • Average mass132.158 Da
  • Monoisotopic mass132.078644 Da
  • ChemSpider ID6401

More details:






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

201-290-3 [EINECS]
2-Hydroxy-2-méthylpropanoate d'éthyle [French] [ACD/IUPAC Name]
80-55-7 [RN]
Ethyl 2-hydroxy-2-methylpropanoate [ACD/IUPAC Name]
ethyl 2-hydroxy-2-methylpropionate
Ethyl 2-hydroxyisobutyrate
Ethyl α-hydroxyisobutyrate
Ethyl α-hydroxyisobutyrate
Ethyl-2-hydroxy-2-methylpropanoat [German] [ACD/IUPAC Name]
MFCD00004458 [MDL number]
More...

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

S1530MCV3X [DBID]
AI3-09122 [DBID]
AIDS017665 [DBID]
AIDS-017665 [DBID]
BRN 0878308 [DBID]
E31200_ALDRICH [DBID]
NSC 4667 [DBID]
NSC4667 [DBID]
UNII:S1530MCV3X [DBID]
ZINC00395638 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 152.1±8.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.3±6.0 kJ/mol
Flash Point: 44.4±0.0 °C
Index of Refraction: 1.428
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.24
ACD/KOC (pH 5.5): 62.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.24
ACD/KOC (pH 7.4): 62.00
Polar Surface Area: 47 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 128.6±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  150 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.714e+005
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9453e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -2.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6749
   Biowin2 (Non-Linear Model)     :   0.9704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8352  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7810
   Biowin6 (MITI Non-Linear Model):   0.8853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4610
 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):  161 Pa (1.21 mm Hg)
  Log Koa (Koawin est  ): 2.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-008 
       Octanol/air (Koa) model:  1.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-007 
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  1.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8353 E-12 cm3/molecule-sec
      Half-Life =     3.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.531E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.394  days   
  Kb Half-Life at pH 7:       1.434  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.69  hours
    Half-Life from Model Lake :      223.9  hours   (9.33 days)

 Removal In Wastewater Treatment:
    Total removal:               5.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.2            90.5         1000       
   Water     45.7            360          1000       
   Soil      43.9            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 280 hr




                    

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