ChemSpider 2D Image | Fructose-1,6-bisphosphatase-1 Inhibitor | C13H7Cl3N2O3S

Fructose-1,6-bisphosphatase-1 Inhibitor

  • Molecular FormulaC13H7Cl3N2O3S
  • Average mass377.630 Da
  • Monoisotopic mass375.924286 Da
  • ChemSpider ID4810321

More details:

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

2,5-Dichlor-N-(5-chlor-1,3-benzoxazol-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzene-1-sulfonamide
2,5-Dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzenesulfonamide [ACD/IUPAC Name]
2,5-Dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
883973-99-7 [RN]
Benzenesulfonamide, 2,5-dichloro-N-(5-chloro-2-benzoxazolyl)- [ACD/Index Name]
Fructose-1,6-bisphosphatase-1 Inhibitor
2,​5-​dichloro-​N-​(5-​chloro-​2-​benzoxazolyl)​-benzenesulfonamide
2,?5-?dichloro-?N-?(5-?chloro-?2-?benzoxazolyl)?-benzenesulfonamide
A37
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 536.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.3±32.9 °C
Index of Refraction: 1.694
Molar Refractivity: 86.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1259.04
ACD/KOC (pH 5.5): 5189.85
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 67.04
ACD/KOC (pH 7.4): 276.33
Polar Surface Area: 81 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 224.5±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-010  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  0.9106
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.858E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -9.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0205
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3435
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9433
 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):  7.88E-006 Pa (5.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5049 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.682E+005
      Log Koc:  5.226 

 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 = 2.604 (BCF = 401.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.403E+007  hours   (3.918E+006 days)
    Half-Life from Model Lake : 1.026E+009  hours   (4.274E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00042         10.5         1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.44            3.89e+004    0          
     Persistence Time: 8.33e+003 hr

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