ChemSpider 2D Image | Butyl 4-[(2-naphthylsulfonyl)amino]benzoate | C21H21NO4S

Butyl 4-[(2-naphthylsulfonyl)amino]benzoate

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID1661940

More details:

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

4-[(2-Naphtylsulfonyl)amino]benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-naphthalenylsulfonyl)amino]-, butyl ester [ACD/Index Name]
Butyl 4-[(2-naphthylsulfonyl)amino]benzoate [ACD/IUPAC Name]
Butyl-4-[(2-naphthylsulfonyl)amino]benzoat [German] [ACD/IUPAC Name]
BUTYL 4-(NAPHTHALEN-2-YLSULFONYLAMINO)BENZOATE
butyl 4-(naphthalene-2-sulfonamido)benzoate
butyl 4-[(naphthalen-2-ylsulfonyl)amino]benzoate
MFCD01481213

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

A2669/0113686 [DBID]
BIM-0005166.P001 [DBID]
CBMicro_005219 [DBID]
ZINC02870161 [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: 559.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 292.0±30.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 106.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4358.65
    ACD/KOC (pH 5.5): 14000.48
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3314.70
    ACD/KOC (pH 7.4): 10647.21
    Polar Surface Area: 81 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 300.1±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-011  (Modified Grain method)
    Subcooled liquid VP: 4.85E-009 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):  0.1654
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -7.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8476
   Biowin2 (Non-Linear Model)     :   0.9703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7903  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1541
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3611
 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):  6.47E-007 Pa (4.85E-009 mm Hg)
  Log Koa (Koawin est  ): 12.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64 
       Octanol/air (Koa) model:  2.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9751 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.513E+004
      Log Koc:  4.546 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.257E-004  L/mol-sec
  Kb Half-Life at pH 8:      41.782  years  
  Kb Half-Life at pH 7:     417.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.240 (BCF = 1737)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.343E+006  hours   (1.393E+005 days)
    Half-Life from Model Lake : 3.646E+007  hours   (1.519E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.348           11.2         1000       
   Water     14.2            360          1000       
   Soil      64.5            720          1000       
   Sediment  21              3.24e+003    0          
     Persistence Time: 748 hr

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