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Search term: MF = 'C_{29}H_{25}NO_{5}S'
ChemSpider 2D Image | Ethyl 5-{[(2,5-dimethylphenyl)sulfonyl]amino}-2-phenylnaphtho[1,2-b]furan-3-carboxylate | C29H25NO5S

Ethyl 5-{[(2,5-dimethylphenyl)sulfonyl]amino}-2-phenylnaphtho[1,2-b]furan-3-carboxylate

  • Molecular FormulaC29H25NO5S
  • Average mass499.578 Da
  • Monoisotopic mass499.145355 Da
  • ChemSpider ID4328355

More details:

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

5-{[(2,5-Diméthylphényl)sulfonyl]amino}-2-phénylnaphto[1,2-b]furane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-{[(2,5-dimethylphenyl)sulfonyl]amino}-2-phenylnaphtho[1,2-b]furan-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-{[(2,5-dimethylphenyl)sulfonyl]amino}-2-phenylnaphtho[1,2-b]furan-3-carboxylat [German] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-3-carboxylic acid, 5-[[(2,5-dimethylphenyl)sulfonyl]amino]-2-phenyl-, ethyl ester [ACD/Index Name]
494826-62-9 [RN]
AC1NPATK
AGN-PC-0LNKFE
AKOS001664036
ethyl 5-(2,5-dimethylphenylsulfonamido)-2-phenylnaphtho[1,2-b]furan-3-carboxylate
ethyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-phenylbenzo[g][1]benzofuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/40898107 [DBID]
ZINC08438989 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 704.3±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.1±3.0 kJ/mol
    Flash Point: 379.8±35.7 °C
    Index of Refraction: 1.662
    Molar Refractivity: 141.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.30
    ACD/LogD (pH 5.5): 6.38
    ACD/BCF (pH 5.5): 41157.05
    ACD/KOC (pH 5.5): 69864.40
    ACD/LogD (pH 7.4): 6.29
    ACD/BCF (pH 7.4): 33754.17
    ACD/KOC (pH 7.4): 57297.96
    Polar Surface Area: 94 Å2
    Polarizability: 56.0±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 381.8±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-016  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  2.04e-005
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9194e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -10.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9213
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1077  (months      )
   Biowin4 (Primary Survey Model) :   3.2237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1908
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8116
 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):  8.31E-011 Pa (6.23E-013 mm Hg)
  Log Koa (Koawin est  ): 17.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+004 
       Octanol/air (Koa) model:  1.17E+005 
   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 =  17.4717 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.346 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    :  4.087E+007
      Log Koc:  7.611 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.072 (BCF = 1.18e+004)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.393E+008  hours   (3.081E+007 days)
    Half-Life from Model Lake : 8.066E+009  hours   (3.361E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0734          14.7         1000       
   Water     1.34            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  63.5            1.3e+004     0          
     Persistence Time: 5.19e+003 hr

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