ChemSpider 2D Image | 4-Methoxybutanoic acid | C5H10O3

4-Methoxybutanoic acid

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID83298

More details:

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

249-366-5 [EINECS]
29006-02-8 [RN]
4-Methoxybutanoic acid [ACD/IUPAC Name]
4-Methoxybutansäure [German] [ACD/IUPAC Name]
Acide 4-méthoxybutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-methoxy- [ACD/Index Name]
MFCD00029855 [MDL number]
[29006-02-8] [RN]
2-Methoxyethylacetate
4-methoxy-butanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 218.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.1±6.0 kJ/mol
Flash Point: 91.6±16.1 °C
Index of Refraction: 1.423
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.48
ACD/LogD (pH 7.4): -2.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 112.1±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.235  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.394e+005
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9926e+005 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 :   1.13E-008  atm-m3/mole
   Group Method:   9.30E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.620E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4166
   Biowin2 (Non-Linear Model)     :   0.1892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2940  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6920
   Biowin6 (MITI Non-Linear Model):   0.8101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7640
 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):  28.9 Pa (0.217 mm Hg)
  Log Koa (Koawin est  ): 6.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  1.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-006 
       Mackay model           :  8.29E-006 
       Octanol/air (Koa) model:  8.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2399 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.694 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.02E-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]:
    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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.842E+005  hours   (2.851E+004 days)
    Half-Life from Model Lake : 7.465E+006  hours   (3.11E+005 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       0.0322          19.4         1000       
   Water     33.7            208          1000       
   Soil      66.2            416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 388 hr

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