ChemSpider 2D Image | Methyl 2-{[(2-pyridinylsulfanyl)acetyl]amino}benzoate | C15H14N2O3S

Methyl 2-{[(2-pyridinylsulfanyl)acetyl]amino}benzoate

  • Molecular FormulaC15H14N2O3S
  • Average mass302.348 Da
  • Monoisotopic mass302.072510 Da
  • ChemSpider ID580507

More details:

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

2-{[2-(2-Pyridinylsulfanyl)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(2-pyridinylthio)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(2-pyridinylsulfanyl)acetyl]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{[(2-pyridinylsulfanyl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
2-[[2-(2-pyridylthio)acetyl]amino]benzoic acid methyl ester
2-[2-(Pyridin-2-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
625822-63-1 [RN]
AC1LDHCP
AGN-PC-0JUNLE
benzoic acid, 2-[[(2-pyridinylthio)acetyl]amino]-, methyl ester
More...

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

ChemDiv2_004642 [DBID]
MLS000080601 [DBID]
SMR000034995 [DBID]
ZINC00249996 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 528.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.4±27.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 81.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.31
    ACD/KOC (pH 5.5): 715.58
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.34
    ACD/KOC (pH 7.4): 715.93
    Polar Surface Area: 94 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 60.8±5.0 dyne/cm
    Molar Volume: 230.2±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 9.74E-008 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):  53.03
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6296.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -12.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8334
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4028  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8272  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3651
   Biowin6 (MITI Non-Linear Model):   0.1278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2641
 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):  1.3E-005 Pa (9.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0560 E-12 cm3/molecule-sec
      Half-Life =     0.887 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1417
      Log Koc:  3.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.420 (BCF = 26.28)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.357E+011  hours   (9.819E+009 days)
    Half-Life from Model Lake : 2.571E+012  hours   (1.071E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       4.5e-007        21.3         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement