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ChemSpider 2D Image | 4-Hydroxypentanoic acid | C5H10O3

4-Hydroxypentanoic acid

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID21230833

More details:

Date of deprecation: 09:51, Dec 13, 2019
Reason for deprecation: Deprecate record: Mismatch between standard and non-standard InChIs

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(4R)-4-hydroxypentanoic acid [ACD/IUPAC Name]
(4R)-4-Hydroxypentansäure [German] [ACD/IUPAC Name]
4-Hydroxypentanoic acid [ACD/IUPAC Name]
4-Hydroxypentansäure [German] [ACD/IUPAC Name]
Acide (4R)-4-hydroxypentanoïque [French] [ACD/IUPAC Name]
Acide 4-hydroxypentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-hydroxy- [ACD/Index Name]
Pentanoic acid, 4-hydroxy-, (4R)- [ACD/Index Name]
(4R)-4-hydroxyvaleric acid
155847-13-5 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 277.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.9±6.0 kJ/mol
Flash Point: 135.7±19.1 °C
Index of Refraction: 1.458
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.13
ACD/LogD (pH 7.4): -2.92
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: 44.1±3.0 dyne/cm
Molar Volume: 103.6±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00346  (Modified Grain method)
    Subcooled liquid VP: 0.00524 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):  7.848e+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:   1.58E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.853E-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):  8.737
      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)    :   0.7516
   Biowin6 (MITI Non-Linear Model):   0.8842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9622
 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):  0.699 Pa (0.00524 mm Hg)
  Log Koa (Koawin est  ): 8.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-006 
       Octanol/air (Koa) model:  0.000134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000155 
       Mackay model           :  0.000343 
       Octanol/air (Koa) model:  0.0106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4536 E-12 cm3/molecule-sec
      Half-Life =     0.934 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000249 (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:  1.58E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.028E+007  hours   (1.678E+006 days)
    Half-Life from Model Lake : 4.394E+008  hours   (1.831E+007 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       0.000554        22.4         1000       
   Water     34              208          1000       
   Soil      65.9            416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr

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