ChemSpider 2D Image | (Z)-2-(2-Chloroacetamido)-a-(methoxyimino)-4-thiazoleacetic acid | C8H8ClN3O4S

(Z)-2-(2-Chloroacetamido)-a-(methoxyimino)-4-thiazoleacetic acid

  • Molecular FormulaC8H8ClN3O4S
  • Average mass277.685 Da
  • Monoisotopic mass276.992401 Da
  • ChemSpider ID4725153
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-{2-[(Chloracetyl)amino]-1,3-thiazol-4-yl}(methoxyimino)essigsäure [German] [ACD/IUPAC Name]
(2Z)-{2-[(Chloroacetyl)amino]-1,3-thiazol-4-yl}(methoxyimino)acetic acid [ACD/IUPAC Name]
(2Z)-{2-[(chloroacetyl)amino]-1,3-thiazol-4-yl}(methoxyimino)ethanoic acid
(Z)-2-(2-Chloroacetamido)-a-(methoxyimino)-4-thiazoleacetic acid
(Z)-2-(2-chloroacetamido-4-thiazolyl)-2-(methoxyimino)acetic acid
264-916-4 [EINECS]
4-Thiazoleacetic acid, 2-[(2-chloroacetyl)amino]-α-(methoxyimino)-, (αZ)- [ACD/Index Name]
4-Thiazoleacetic acid, 2-[(chloroacetyl)amino]-α-(methoxyimino)-, (αZ)-
64486-18-6 [RN]
Acide (2Z)-{2-[(2-chloroacétyl)amino]-1,3-thiazol-4-yl}(méthoxyimino)acétique [French] [ACD/IUPAC Name]
More...

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

MFCD00067025 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 62.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 168.4±7.0 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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  82.62
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8450.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.218E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -15.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7868
   Biowin2 (Non-Linear Model)     :   0.6335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9375  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2530
   Biowin6 (MITI Non-Linear Model):   0.0282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2913
 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):  1.2E-005 Pa (9.02E-008 mm Hg)
  Log Koa (Koawin est  ): 18.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  6.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4242 E-12 cm3/molecule-sec
      Half-Life =     4.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38
      Log Koc:  1.580 

 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: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.003E+014  hours   (8.347E+012 days)
    Half-Life from Model Lake : 2.185E+015  hours   (9.106E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       5.53e-010       106          1000       
   Water     14.5            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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