ChemSpider 2D Image | 7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID | C18H14N2O9S2

7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID

  • Molecular FormulaC18H14N2O9S2
  • Average mass466.442 Da
  • Monoisotopic mass466.014069 Da
  • ChemSpider ID394114
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(7S)-2-[(Carboxycarbonyl)amino]-7-{[(1,1-dioxido-1,2-benzothiazol-3-yl)oxy]methyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carbonsäure [German] [ACD/IUPAC Name]
(7S)-2-[(Carboxycarbonyl)amino]-7-{[(1,1-dioxido-1,2-benzothiazol-3-yl)oxy]methyl}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid [ACD/IUPAC Name]
5H-Thieno[2,3-c]pyran-3-carboxylic acid, 2-[(carboxycarbonyl)amino]-7-[[(1,1-dioxido-1,2-benzisothiazol-3-yl)oxy]methyl]-4,7-dihydro-, (7S)- [ACD/Index Name]
7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
Acide (7S)-2-[(carboxycarbonyl)amino]-7-{[(1,1-dioxydo-1,2-benzothiazol-3-yl)oxy]méthyl}-4,7-dihydro-5H-thiéno[2,3-c]pyrane-3-carboxylique [French] [ACD/IUPAC Name]
(7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
(7S)-2-(carboxyformamido)-7-{[(1,1-dioxo-1λ⁶,2-benzothiazol-3-yl)oxy]methyl}-4H,5H,7H-thieno[2,3-c]pyran-3-carboxylic acid
DBD

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.784
Molar Refractivity: 106.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 86.2±7.0 dyne/cm
Molar Volume: 251.7±7.0 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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-018  (Modified Grain method)
    Subcooled liquid VP: 1.58E-014 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):  59.16
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14630 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.961E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -20.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5337
   Biowin2 (Non-Linear Model)     :   0.0445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8347  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0509
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1718
 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):  2.11E-012 Pa (1.58E-014 mm Hg)
  Log Koa (Koawin est  ): 20.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+006 
       Octanol/air (Koa) model:  1.04E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.1339 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.38
      Log Koc:  1.751 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.295E+019  hours   (9.562E+017 days)
    Half-Life from Model Lake : 2.504E+020  hours   (1.043E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.92e-007       1.14         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr




                    

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