ChemSpider 2D Image | 02X1W97FWN | C5H10O3

02X1W97FWN

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID90190

More details:






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

02X1W97FWN
223-697-5 [EINECS]
2-Hydroxy-3-methylbutanoic acid [ACD/IUPAC Name]
2-Hydroxy-3-methylbutansäure [German] [ACD/IUPAC Name]
2-hydroxy-3-methyl-Butyric acid
2-Hydroxy-3-methylbutyric acid
2-Hydroxyisopentanoic acid
2-hydroxyisovaleric acid
3-Methyl-2-hydroxybutyric acid
Acide 2-hydroxy-3-méthylbutanoïque [French] [ACD/IUPAC Name]
More...

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

219835_ALDRICH [DBID]
55450_FLUKA [DBID]
NSC 227884 [DBID]
NSC227884 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 237.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.1±6.0 kJ/mol
Flash Point: 111.8±16.3 °C
Index of Refraction: 1.455
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 104.0±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00826  (Modified Grain method)
    Subcooled liquid VP: 0.0103 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):  4.916e+005
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.612E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -5.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9227
   Biowin2 (Non-Linear Model)     :   0.9566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4627  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1923  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6025
   Biowin6 (MITI Non-Linear Model):   0.7490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6648
 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):  1.37 Pa (0.0103 mm Hg)
  Log Koa (Koawin est  ): 5.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-006 
       Octanol/air (Koa) model:  5.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-005 
       Mackay model           :  0.000175 
       Octanol/air (Koa) model:  4.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6445 E-12 cm3/molecule-sec
      Half-Life =     1.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000127 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3183  hours   (132.6 days)
    Half-Life from Model Lake : 3.481E+004  hours   (1451 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.56            26.6         1000       
   Water     39.2            208          1000       
   Soil      58.2            416          1000       
   Sediment  0.0689          1.87e+003    0          
     Persistence Time: 279 hr




                    

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