ChemSpider 2D Image | Methyl 4-oxo-4,5-dihydrofuro[2,3-b][1,5]benzothiazepine-2-carboxylate | C13H9NO4S

Methyl 4-oxo-4,5-dihydrofuro[2,3-b][1,5]benzothiazepine-2-carboxylate

  • Molecular FormulaC13H9NO4S
  • Average mass275.280 Da
  • Monoisotopic mass275.025238 Da
  • ChemSpider ID346475

More details:

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

4-Oxo-4,5-dihydrofuro[2,3-b][1,5]benzothiazépine-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Furo[2,3-b][1,5]benzothiazepine-2-carboxylic acid, 4,5-dihydro-4-oxo-, methyl ester [ACD/Index Name]
Methyl 4-oxo-4,5-dihydrofuro[2,3-b][1,5]benzothiazepine-2-carboxylate [ACD/IUPAC Name]
Methyl-4-oxo-4,5-dihydrofuro[2,3-b][1,5]benzothiazepin-2-carboxylat [German] [ACD/IUPAC Name]

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

AIDS150826 [DBID]
AIDS-150826 [DBID]
NCI60_032071 [DBID]
NSC688998 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 381.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.7±27.9 °C
Index of Refraction: 1.625
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.44
ACD/KOC (pH 5.5): 372.61
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.44
ACD/KOC (pH 7.4): 372.54
Polar Surface Area: 94 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 196.5±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-009  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  17.82
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0008
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4050
   Biowin6 (MITI Non-Linear Model):   0.1871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1167
 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):  5.52E-005 Pa (4.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0543 
       Octanol/air (Koa) model:  4.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1622 E-12 cm3/molecule-sec
      Half-Life =     1.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.7
      Log Koc:  2.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.987 (BCF = 9.7)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.67E+009  hours   (1.946E+008 days)
    Half-Life from Model Lake : 5.095E+010  hours   (2.123E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       6.97e-006       25.3         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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