ChemSpider 2D Image | Ethyl [(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino](oxo)acetate | C13H16N2O4S

Ethyl [(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino](oxo)acetate

  • Molecular FormulaC13H16N2O4S
  • Average mass296.342 Da
  • Monoisotopic mass296.083069 Da
  • ChemSpider ID2213281

More details:






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

[(5,5-Diméthyl-7-oxo-4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl)amino](oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-oxo-2-[(4,5,6,7-tetrahydro-5,5-dimethyl-7-oxo-2-benzothiazolyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl [(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino](oxo)acetate [ACD/IUPAC Name]
Ethyl-[(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino](oxo)acetat [German] [ACD/IUPAC Name]
606923-03-9 [RN]
ACETIC ACID OXO[(4,5,6,7-TETRAHYDRO-5,5-DIMETHYL-7-OXO-2-BENZOTHIAZOLYL)AMINO]-,ETHYL ESTER
acetic acid, oxo[(4,5,6,7-tetrahydro-5,5-dimethyl-7-oxo-2-benzothiazolyl)amino]-, ethyl ester
Acetic acid, oxo[(4,5,6,7-tetrahydro-5,5-dimethyl-7-oxo-2-benzothiazolyl)amino]-, ethyl ester (9CI)
acetic acid,2-oxo-2-[(4,5,6,7-tetrahydro-5,5-dimethyl-7-oxo-2-benzothiazolyl)amino]-,ethyl ester
Benzoic acid, 4-(aminomethyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05448212 [DBID]
ZINC03633905 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 3.49
ACD/KOC (pH 5.5): 46.73
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.46
Polar Surface Area: 114 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 223.5±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-007 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):  327.4
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.716E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -14.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8684
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5009
   Biowin6 (MITI Non-Linear Model):   0.2962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7406
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 16.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  2.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4067 E-12 cm3/molecule-sec
      Half-Life =     1.978 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.28
      Log Koc:  1.155 

 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 = -0.102 (BCF = 0.7913)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.929E+012  hours   (2.47E+011 days)
    Half-Life from Model Lake : 6.468E+013  hours   (2.695E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.16e-008       47.5         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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