ChemSpider 2D Image | Hydroxypivalyl alcohol | C5H10O3

Hydroxypivalyl alcohol

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID70909

More details:






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

2,2-Dimethyl-3-hydroxypropionic acid
225-419-8 [EINECS]
3-Hydroxy-2,2-dimethylpropanoic acid [ACD/IUPAC Name]
3-Hydroxy-2,2-dimethylpropansäure [German] [ACD/IUPAC Name]
3-Hydroxy-2,2-dimethylpropionic acid
4835-90-9 [RN]
Acide 3-hydroxy-2,2-diméthylpropanoïque [French] [ACD/IUPAC Name]
Hydroxypivalyl alcohol
MFCD00059953 [MDL number]
Propanoic acid, 3-hydroxy-2,2-dimethyl- [ACD/Index Name]
More...

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

BJP2CXK56P [DBID]
AQ-917/40987623 [DBID]
e2 [DBID]
NSC 115936 [DBID]
NSC115936 [DBID]
UNII:BJP2CXK56P [DBID]
UNII-BJP2CXK56P [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 242.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.8±6.0 kJ/mol
Flash Point: 114.9±19.1 °C
Index of Refraction: 1.460
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): -3.10
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: 43.2±3.0 dyne/cm
Molar Volume: 103.2±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00334  (Modified Grain method)
    Subcooled liquid VP: 0.00568 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):  8.45e+005
       log Kow used: -0.02 (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 :   4.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -8.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7388
   Biowin2 (Non-Linear Model)     :   0.7972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2506  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0389  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8209
   Biowin6 (MITI Non-Linear Model):   0.8930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6882
 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):  0.757 Pa (0.00568 mm Hg)
  Log Koa (Koawin est  ): 8.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-006 
       Octanol/air (Koa) model:  0.000122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000143 
       Mackay model           :  0.000317 
       Octanol/air (Koa) model:  0.00968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0154 E-12 cm3/molecule-sec
      Half-Life =     2.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00023 (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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+007  hours   (5.653E+005 days)
    Half-Life from Model Lake :  1.48E+008  hours   (6.167E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00165         51.2         1000       
   Water     34.1            208          1000       
   Soil      65.9            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 389 hr




                    

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