ChemSpider 2D Image | 2-(Benzylsulfanyl)-N-(1,3-thiazol-2-yl)acetamide | C12H12N2OS2

2-(Benzylsulfanyl)-N-(1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC12H12N2OS2
  • Average mass264.366 Da
  • Monoisotopic mass264.039093 Da
  • ChemSpider ID677008

More details:

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

2-(Benzylsulfanyl)-N-(1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-(1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-(1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(phenylmethyl)thio]-N-2-thiazolyl- [ACD/Index Name]
2-(benzylthio)-N-1,3-thiazol-2-ylacetamide
2-BENZYLSULFANYL-N-(1,3-THIAZOL-2-YL)ACETAMIDE
2-Benzylsulfanyl-N-thiazol-2-yl-acetamide

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

BAS 01169866 [DBID]
BIM-0039413.P001 [DBID]
CBMicro_039641 [DBID]
MLS000108326 [DBID]
SMR000104286 [DBID]
ZINC00260991 [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: 1.679
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.43
ACD/KOC (pH 5.5): 1352.97
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 150.68
ACD/KOC (pH 7.4): 1224.89
Polar Surface Area: 96 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 196.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  30.23
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9599
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1035
   Biowin6 (MITI Non-Linear Model):   0.0442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1630
 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):  8.19E-005 Pa (6.14E-007 mm Hg)
  Log Koa (Koawin est  ): 16.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  3.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2093 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2962
      Log Koc:  3.472 

 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 = 1.836 (BCF = 68.62)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.518E+011  hours   (1.049E+010 days)
    Half-Life from Model Lake : 2.747E+012  hours   (1.145E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       7.97e-008       9.1          1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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