ChemSpider 2D Image | MFCD02046285 | C15H17NO4S

MFCD02046285

  • Molecular FormulaC15H17NO4S
  • Average mass307.365 Da
  • Monoisotopic mass307.087830 Da
  • ChemSpider ID1602155

More details:

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

(3-Méthyl-1,3-benzothiazol-2(3H)-ylidène)malonate de diéthyle [French] [ACD/IUPAC Name]
2-(3-Methyl-3H-benzothiazol-2-ylidene)-malonic acid diethyl ester
Diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)malonate [ACD/IUPAC Name]
DIETHYL 2-(3-METHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)MALONATE
Diethyl-(3-methyl-1,3-benzothiazol-2(3H)-yliden)malonat [German] [ACD/IUPAC Name]
MFCD02046285
Propanedioic acid, 2-(3-methyl-2(3H)-benzothiazolylidene)-, diethyl ester [ACD/Index Name]
5968-99-0 [RN]
64806-65-1 [RN]
Diethyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)propanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01290432 [DBID]
BIM-0005762.P001 [DBID]
CBMicro_005815 [DBID]
ZINC02694497 [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: 359.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.0±27.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 81.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 88.87
    ACD/KOC (pH 5.5): 864.04
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 88.87
    ACD/KOC (pH 7.4): 864.04
    Polar Surface Area: 81 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 243.9±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-006  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  13.35
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  353.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -6.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7443
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5333
   Biowin6 (MITI Non-Linear Model):   0.2896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4635
 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):  0.00427 Pa (3.2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000703 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2989 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.323 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.039 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223
      Log Koc:  2.348 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.933 (BCF = 85.75)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+005  hours   (4752 days)
    Half-Life from Model Lake : 1.244E+006  hours   (5.185E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.059           11.7         1000       
   Water     12.6            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.755           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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