ChemSpider 2D Image | Methyl (2Z)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetate | C7H9N3O3S

Methyl (2Z)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetate

  • Molecular FormulaC7H9N3O3S
  • Average mass215.230 Da
  • Monoisotopic mass215.036469 Da
  • ChemSpider ID7842662

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-(2-Amino-1,3-thiazol-4-yl)(méthoxyimino)acétate de méthyle [French] [ACD/IUPAC Name]
265-654-3 [EINECS]
4-Thiazoleacetic acid, 2-amino-α-(methoxyimino)-, methyl ester, (αZ)- [ACD/Index Name]
65243-09-6 [RN]
Methyl (2Z)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetate [ACD/IUPAC Name]
Methyl-(2Z)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetat [German] [ACD/IUPAC Name]
(Z)-methyl 2-(2-imino-2,3-dihydrothiazol-4-yl)-2-(methoxyimino)acetate
1331670-10-0 [RN]
2-Amino-??-(methoxyimino)-4-thiazoleacetic acid methyl ester
2-Amino-|A-(methoxyimino)-4-thiazoleacetic Acid-d3 Methyl Ester
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 352.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 167.0±25.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 51.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.26
    ACD/KOC (pH 5.5): 81.05
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.26
    ACD/KOC (pH 7.4): 81.06
    Polar Surface Area: 115 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 146.0±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00025 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):  340.7
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28294 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5855
   Biowin2 (Non-Linear Model)     :   0.8933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2669
   Biowin6 (MITI Non-Linear Model):   0.0904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4755
 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):  0.0333 Pa (0.00025 mm Hg)
  Log Koa (Koawin est  ): 12.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00324 
       Mackay model           :  0.00715 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2953 E-12 cm3/molecule-sec
      Half-Life =     2.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.6
      Log Koc:  2.092 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.130 (BCF = 13.49)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.27E+008  hours   (2.612E+007 days)
    Half-Life from Model Lake :  6.84E+009  hours   (2.85E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       1.17e-005       48.5         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement