ChemSpider 2D Image | 5-butoxypicolinic acid | C10H13NO3

5-butoxypicolinic acid

  • Molecular FormulaC10H13NO3
  • Average mass195.215 Da
  • Monoisotopic mass195.089539 Da
  • ChemSpider ID151745

More details:

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

2-Pyridinecarboxylic acid, 5-butoxy- [ACD/Index Name]
5-Butoxy-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
5-Butoxy-2-pyridinecarboxylic acid [ACD/IUPAC Name]
5-butoxypicolinic acid
5-Butoxypyridine-2-carboxylic acid
62724-83-8 [RN]
Acide 5-butoxy-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
5-22-05-00098 [Beilstein]
5-Butyloxypicolinic acid
MFCD01704375
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0473592 [DBID]
ND 186 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 343.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 161.5±22.3 °C
Index of Refraction: 1.527
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.69
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 168.7±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000346 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):  565.3
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5014.4 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 :   1.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.986E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -9.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9172
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8817  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9013  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8434
   Biowin6 (MITI Non-Linear Model):   0.8660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3151
 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):  0.0461 Pa (0.000346 mm Hg)
  Log Koa (Koawin est  ): 11.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-005 
       Octanol/air (Koa) model:  0.0532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00234 
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3757 E-12 cm3/molecule-sec
      Half-Life =     0.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.72
      Log Koc:  1.811 

 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: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.174E+007  hours   (1.739E+006 days)
    Half-Life from Model Lake : 4.553E+008  hours   (1.897E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000365        17.9         1000       
   Water     20.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.0969          3.24e+003    0          
     Persistence Time: 733 hr

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