ChemSpider 2D Image | Ethyl (4-acetyl-3-methyl-1,2-thiazol-5-yl)carbamate | C9H12N2O3S

Ethyl (4-acetyl-3-methyl-1,2-thiazol-5-yl)carbamate

  • Molecular FormulaC9H12N2O3S
  • Average mass228.268 Da
  • Monoisotopic mass228.056870 Da
  • ChemSpider ID5474873

More details:

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

(4-Acétyl-3-méthyl-1,2-thiazol-5-yl)carbamate d'éthyle [French] [ACD/IUPAC Name]
120750-19-8 [RN]
Carbamic acid, N-(4-acetyl-3-methyl-5-isothiazolyl)-, ethyl ester [ACD/Index Name]
Ethyl (4-acetyl-3-methyl-1,2-thiazol-5-yl)carbamate [ACD/IUPAC Name]
ethyl N-(4-acetyl-3-methyl-1,2-thiazol-5-yl)carbamate
Ethyl-(4-acetyl-3-methyl-1,2-thiazol-5-yl)carbamat [German] [ACD/IUPAC Name]
(4-Acetyl-3-methyl-isothiazol-5-yl)-carbamic acid ethyl ester
ethyl (4-acetyl-3-methylisothiazol-5-yl)carbamate
ethyl 4-acetyl-3-methylisothiazol-5-ylcarbamate
N-(4-acetyl-3-methylisothiazol-5-yl)ethoxycarboxamide

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

MFCD07355840 [DBID]
ZINC04218727 [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: 227.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 91.2±27.3 °C
    Index of Refraction: 1.576
    Molar Refractivity: 58.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.35
    ACD/KOC (pH 5.5): 157.15
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.71
    ACD/KOC (pH 7.4): 163.79
    Polar Surface Area: 97 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 175.9±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00026 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):  1725
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8581.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -10.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7799
   Biowin2 (Non-Linear Model)     :   0.7111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5507  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1990
   Biowin6 (MITI Non-Linear Model):   0.1154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0607
 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):  0.0347 Pa (0.00026 mm Hg)
  Log Koa (Koawin est  ): 12.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-005 
       Octanol/air (Koa) model:  0.383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00312 
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2885 E-12 cm3/molecule-sec
      Half-Life =     1.701 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.21
      Log Koc:  1.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.408 (BCF = 0.3912)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+009  hours   (7.961E+007 days)
    Half-Life from Model Lake : 2.084E+010  hours   (8.684E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.38e-006       40.8         1000       
   Water     33.5            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement