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Search term: BDYYDXJSHYEDGB-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Diloxanide furoate | C14H11Cl2NO4

Diloxanide furoate

  • Molecular FormulaC14H11Cl2NO4
  • Average mass328.147 Da
  • Monoisotopic mass327.006500 Da
  • ChemSpider ID18400

More details:






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

223-108-1 [EINECS]
2-Furancarboxylic acid, 4-[(2,2-dichloroacetyl)methylamino]phenyl ester [ACD/Index Name]
2-Furoate de 4-[(2,2-dichloroacétyl)(méthyl)amino]phényle [French] [ACD/IUPAC Name]
3736-81-0 [RN]
4-[(Dichloracetyl)(methyl)amino]phenyl-2-furoat [German] [ACD/IUPAC Name]
4-[(Dichloroacetyl)(methyl)amino]phenyl 2-furoate [ACD/IUPAC Name]
4-[(dichloroacetyl)(methyl)amino]phenyl furan-2-carboxylate
Diloxanide 2-Furoic Acid Ester
Diloxanide furoate [USP] [Wiki]
Diloxanide furoate (USP)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS007951 [DBID]
AIDS-007951 [DBID]
AIDS108412 [DBID]
AIDS-108412 [DBID]
C07637 [DBID]
D02480 [DBID]
D6413_SIGMA [DBID]
MLS000028653 [DBID]
NCGC00016637-01 [DBID]
Prestwick0_000903 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 438.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.9±28.7 °C
Index of Refraction: 1.600
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.23
ACD/KOC (pH 5.5): 445.58
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.23
ACD/KOC (pH 7.4): 445.58
Polar Surface Area: 60 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 230.4±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) =  2.17
    Log Kow (Exper. database match) =  2.24
       Exper. Ref:  Dutta,H et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 2.51E-006 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):  102.4
       log Kow used: 2.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1436.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.385E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (exp database)
  Log Kaw used:  -8.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7529
   Biowin2 (Non-Linear Model)     :   0.8044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2136  (months      )
   Biowin4 (Primary Survey Model) :   3.6075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2157
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5027
 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):  0.000335 Pa (2.51E-006 mm Hg)
  Log Koa (Koawin est  ): 11.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00896 
       Octanol/air (Koa) model:  0.028 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  0.691 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8072 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  816.4
      Log Koc:  2.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.260E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.550  days   
  Kb Half-Life at pH 7:      35.496  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.025 (BCF = 10.59)
       log Kow used: 2.24 (expkow database)

 Volatilization from Water:
    Henry LC:  3.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.843E+007  hours   (1.185E+006 days)
    Half-Life from Model Lake : 3.102E+008  hours   (1.292E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.000334        5.48         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

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