ChemSpider 2D Image | MFCD00090383 | C18H21NO5S

MFCD00090383

  • Molecular FormulaC18H21NO5S
  • Average mass363.428 Da
  • Monoisotopic mass363.114044 Da
  • ChemSpider ID236157

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

23906-20-9 [RN]
Acétamido(1-benzothiophén-3-ylméthyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 2-Acetamido-2-(Benzo(B)Thiophene-3-Ylmethyl)Malonate
Diethyl acetamido(1-benzothiophen-3-ylmethyl)malonate [ACD/IUPAC Name]
Diethyl-acetamido(1-benzothiophen-3-ylmethyl)malonat [German] [ACD/IUPAC Name]
MFCD00090383
Propanedioic acid, 2-(acetylamino)-2-(benzo[b]thien-3-ylmethyl)-, diethyl ester [ACD/Index Name]
1,3-diethyl 2-(1-benzothiophen-3-ylmethyl)-2-acetamidopropanedioate
1,3-diethyl 2-[(1-benzothiophen-3-yl)methyl]-2-acetamidopropanedioate
24005-61-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC108952 [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: 532.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.9±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 96.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 381.87
    ACD/KOC (pH 5.5): 2453.26
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 381.87
    ACD/KOC (pH 7.4): 2453.20
    Polar Surface Area: 110 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 290.8±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.85E-008 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):  15.5
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.348E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -11.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0038
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5981
   Biowin6 (MITI Non-Linear Model):   0.4024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5080
 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):  3.8E-006 Pa (2.85E-008 mm Hg)
  Log Koa (Koawin est  ): 14.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6196 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2626
      Log Koc:  3.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.572 (BCF = 37.36)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.015E+010  hours   (1.673E+009 days)
    Half-Life from Model Lake :  4.38E+011  hours   (1.825E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       9.47e-006       3.03         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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