ChemSpider 2D Image | 5-(4-Chlorobutyl)-2-pyridinecarboxylic acid | C10H12ClNO2

5-(4-Chlorobutyl)-2-pyridinecarboxylic acid

  • Molecular FormulaC10H12ClNO2
  • Average mass213.661 Da
  • Monoisotopic mass213.055649 Da
  • ChemSpider ID171569

More details:

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

2-Pyridinecarboxylic acid, 5-(4-chlorobutyl)- [ACD/Index Name]
5-(4-Chlorbutyl)-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
5-(4-Chlorobutyl)-2-pyridinecarboxylic acid [ACD/IUPAC Name]
Acide 5-(4-chlorobutyl)-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
2610-69-7 [RN]
41135-83-5 [RN]
5-(4-Chlorbutyl)picolinsaeure [German]
5-(4'-Chlorobutyl)picolinic acid
5-(4-Chlorobutyl)picolinic acid
5-(4-chlorobutyl)pyridine-2-carboxylic acid
More...

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

BRN 0473594 [DBID]
FD 008 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 194.2±26.5 °C
Index of Refraction: 1.550
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.92
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 172.4±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000119 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):  110.1
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1092.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.962E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6114
   Biowin2 (Non-Linear Model)     :   0.3736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5383
   Biowin6 (MITI Non-Linear Model):   0.3160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3980
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0159 Pa (0.000119 mm Hg)
  Log Koa (Koawin est  ): 11.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  0.0425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00678 
       Mackay model           :  0.0149 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2724 E-12 cm3/molecule-sec
      Half-Life =     2.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  284.5
      Log Koc:  2.454 

 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: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.634E+006  hours   (2.764E+005 days)
    Half-Life from Model Lake : 7.237E+007  hours   (3.016E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.001           60.1         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement