ChemSpider 2D Image | 2-Oxo-2-[(4-sulfamoylphenyl)amino]ethyl 3-methylnaphtho[1,2-b]furan-2-carboxylate | C22H18N2O6S

2-Oxo-2-[(4-sulfamoylphenyl)amino]ethyl 3-methylnaphtho[1,2-b]furan-2-carboxylate

  • Molecular FormulaC22H18N2O6S
  • Average mass438.453 Da
  • Monoisotopic mass438.088562 Da
  • ChemSpider ID1850043

More details:

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

2-Oxo-2-[(4-sulfamoylphenyl)amino]ethyl 3-methylnaphtho[1,2-b]furan-2-carboxylate [ACD/IUPAC Name]
2-Oxo-2-[(4-sulfamoylphenyl)amino]ethyl-3-methylnaphtho[1,2-b]furan-2-carboxylat [German] [ACD/IUPAC Name]
3-Méthylnaphto[1,2-b]furane-2-carboxylate de 2-oxo-2-[(4-sulfamoylphényl)amino]éthyle [French] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-2-carboxylic acid, 3-methyl-, 2-[[4-(aminosulfonyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC03361195 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.52
ACD/KOC (pH 5.5): 1016.51
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.21
ACD/KOC (pH 7.4): 1013.67
Polar Surface Area: 137 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 301.0±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-016  (Modified Grain method)
    Subcooled liquid VP: 8.22E-013 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):  0.09578
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.036E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -15.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9778
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2414  (months      )
   Biowin4 (Primary Survey Model) :   3.5810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0511
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8600
 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):  1.1E-010 Pa (8.22E-013 mm Hg)
  Log Koa (Koawin est  ): 18.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E+004 
       Octanol/air (Koa) model:  1.74E+006 
   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 =   6.8126 E-12 cm3/molecule-sec
      Half-Life =     1.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.589E+004
      Log Koc:  4.662 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.144 (BCF = 139.4)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.254E+013  hours   (3.023E+012 days)
    Half-Life from Model Lake : 7.914E+014  hours   (3.297E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00019         37.7         1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement