ChemSpider 2D Image | 2-(Pentylsulfanyl)nicotinic acid | C11H15NO2S

2-(Pentylsulfanyl)nicotinic acid

  • Molecular FormulaC11H15NO2S
  • Average mass225.307 Da
  • Monoisotopic mass225.082352 Da
  • ChemSpider ID2054924

More details:

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

175135-23-6 [RN]
2-(Pentylsulfanyl)nicotinic acid [ACD/IUPAC Name]
2-(Pentylsulfanyl)nicotinsäure [German] [ACD/IUPAC Name]
2-(pentylsulfanyl)pyridine-3-carboxylic acid
2-(Pentylthio)-3-pyridinecarboxylic acid
3-Pyridinecarboxylic acid, 2-(pentylthio)- [ACD/Index Name]
Acide 2-(pentylsulfanyl)nicotinique [French] [ACD/IUPAC Name]
[175135-23-6] [RN]
2-(n-Amylthio)nicotinic acid
2-(N-PENTYLTHIO)NICOTINIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_001273 [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: 372.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.1±23.7 °C
Index of Refraction: 1.567
Molar Refractivity: 62.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 7.48
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.77
Polar Surface Area: 75 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 189.8±5.0 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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-006  (Modified Grain method)
    Subcooled liquid VP: 5.6E-005 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):  43.26
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.144 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 :   5.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.906E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -7.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7710
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7808  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6081
   Biowin6 (MITI Non-Linear Model):   0.5260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1631
 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):  0.00747 Pa (5.6E-005 mm Hg)
  Log Koa (Koawin est  ): 11.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000402 
       Octanol/air (Koa) model:  0.0275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0311 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5062 E-12 cm3/molecule-sec
      Half-Life =     0.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.7
      Log Koc:  2.729 

 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: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.758E+006  hours   (7.324E+004 days)
    Half-Life from Model Lake : 1.917E+007  hours   (7.989E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0088          17.7         1000       
   Water     16.3            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.547           3.24e+003    0          
     Persistence Time: 779 hr

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