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Search term: MF = 'C_{13}H_{14}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | 2-(2-methoxyethylthio)-N-(2-thiazolyl)benzamide | C13H14N2O2S2

2-(2-methoxyethylthio)-N-(2-thiazolyl)benzamide

  • Molecular FormulaC13H14N2O2S2
  • Average mass294.392 Da
  • Monoisotopic mass294.049683 Da
  • ChemSpider ID1411051

More details:

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

2-(2-methoxyethylthio)-N-(2-thiazolyl)benzamide
2-[(2-Methoxyethyl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
2-[(2-Methoxyethyl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide [ACD/IUPAC Name]
2-[(2-Méthoxyéthyl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[(2-methoxyethyl)thio]-N-2-thiazolyl- [ACD/Index Name]
[2-(2-methoxyethylthio)phenyl]-N-(1,3-thiazol-2-yl)carboxamide
2-(2-methoxyethylsulfanyl)-N-(1,3-thiazol-2-yl)benzamide
2-(2-Methoxy-ethylsulfanyl)-N-thiazol-2-yl-benzamide
2-[(2-methoxyethyl)thio]-N-1,3-thiazol-2-ylbenzamide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000065084 [DBID]
SMR000078481 [DBID]
ZINC02153575 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.630
    Molar Refractivity: 79.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 176.14
    ACD/KOC (pH 5.5): 1401.07
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 66.75
    ACD/KOC (pH 7.4): 530.97
    Polar Surface Area: 105 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 223.4±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  56.34
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -13.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4702
   Biowin2 (Non-Linear Model)     :   0.1290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5892
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 16.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  9.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7101 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.7
      Log Koc:  2.332 

 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 = 1.438 (BCF = 27.4)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.55E+012  hours   (1.062E+011 days)
    Half-Life from Model Lake : 2.781E+013  hours   (1.159E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       2.6e-008        4.78         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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