ChemSpider 2D Image | 2-chloro-N-1,3-thiazol-2-ylacetamide | C5H5ClN2OS

2-chloro-N-1,3-thiazol-2-ylacetamide

  • Molecular FormulaC5H5ClN2OS
  • Average mass176.624 Da
  • Monoisotopic mass175.981110 Da
  • ChemSpider ID197339

More details:

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

2-Chlor-N-(1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
2-chloro-N-1,3-thiazol-2-ylacetamide
5448-49-7 [RN]
Acetamide, 2-chloro-N-2-thiazolyl- [ACD/Index Name]
[5448-49-7] [RN]
2-Chloro-N-(thiazol-2-yl)acetamide
2-Chloro-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-thiazol-2-ylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00466396 [DBID]
A0399/0018397 [DBID]
BAS 12628024 [DBID]
NSC17824 [DBID]
NSC37303 [DBID]
ZINC00123164 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 78.70
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 35.30
Polar Surface Area: 70 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 116.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  3436
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17780 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -10.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.7924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3803
   Biowin6 (MITI Non-Linear Model):   0.1602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0887
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 11.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.893 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1813 E-12 cm3/molecule-sec
      Half-Life =     1.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.92
      Log Koc:  1.601 

 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 = 0.401 (BCF = 2.518)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.02E+008  hours   (2.092E+007 days)
    Half-Life from Model Lake : 5.476E+009  hours   (2.282E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.83e-005       28           1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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