ChemSpider 2D Image | methyl 4-amino-3-phenyl-5-isothiazolecarboxylate | C11H10N2O2S

methyl 4-amino-3-phenyl-5-isothiazolecarboxylate

  • Molecular FormulaC11H10N2O2S
  • Average mass234.274 Da
  • Monoisotopic mass234.046295 Da
  • ChemSpider ID10541826

More details:

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

4-Amino-3-phényl-1,2-thiazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
5-Isothiazolecarboxylic acid, 4-amino-3-phenyl-, methyl ester [ACD/Index Name]
82424-58-6 [RN]
Methyl 4-amino-3-phenyl-1,2-thiazole-5-carboxylate [ACD/IUPAC Name]
methyl 4-amino-3-phenyl-5-isothiazolecarboxylate
methyl 4-amino-3-phenylisothiazole-5-carboxylate
Methyl-4-amino-3-phenyl-1,2-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
[82424-58-6] [RN]
4-Amino-3-phenyl-isothiazole-5-carboxylic acid methyl ester
6-nitro-4-oxo-1H-quinoline-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 320.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 147.6±27.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 63.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.47
    ACD/KOC (pH 5.5): 392.09
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.48
    ACD/KOC (pH 7.4): 392.19
    Polar Surface Area: 93 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 177.6±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-007  (Modified Grain method)
    Subcooled liquid VP: 1.64E-005 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):  1071
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4855.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.562E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -9.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7045
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2427
   Biowin6 (MITI Non-Linear Model):   0.0834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3916
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 11.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.0384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.754 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0049 E-12 cm3/molecule-sec
      Half-Life =     2.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.9
      Log Koc:  2.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.590 (BCF = 3.89)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+008  hours   (4.985E+006 days)
    Half-Life from Model Lake : 1.305E+009  hours   (5.438E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       8.56e-005       51.3         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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