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ChemSpider 2D Image | 4-{Acetyl[(4-methylphenyl)sulfonyl]amino}-2-bromo-1-naphthyl acetate | C21H18BrNO5S

4-{Acetyl[(4-methylphenyl)sulfonyl]amino}-2-bromo-1-naphthyl acetate

  • Molecular FormulaC21H18BrNO5S
  • Average mass476.340 Da
  • Monoisotopic mass475.008911 Da
  • ChemSpider ID936518

More details:






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

4-{Acetyl[(4-methylphenyl)sulfonyl]amino}-2-brom-1-naphthyl-acetat [German] [ACD/IUPAC Name]
4-{Acetyl[(4-methylphenyl)sulfonyl]amino}-2-bromo-1-naphthyl acetate [ACD/IUPAC Name]
Acetamide, N-[4-(acetyloxy)-3-bromo-1-naphthalenyl]-N-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
Acétate de 4-{acétyl[(4-méthylphényl)sulfonyl]amino}-2-bromo-1-naphtyle [French] [ACD/IUPAC Name]
Acetic acid 4-[acetyl-(toluene-4-sulfonyl)-amino]-2-bromo-naphthalen-1-yl ester
[4-[acetyl-(4-methylphenyl)sulfonylamino]-2-bromonaphthalen-1-yl] acetate
2-bromo-4-(N-tosylacetamido)naphthalen-1-yl acetate
2-BROMO-4-[N-(4-METHYLBENZENESULFONYL)ACETAMIDO]NAPHTHALEN-1-YL ACETATE
312924-25-7 [RN]
AC1LM6KZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36311033 [DBID]
BAS 00350649 [DBID]
ZINC00822134 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 628.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.6±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 114.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 886.42
ACD/KOC (pH 5.5): 4482.52
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 886.42
ACD/KOC (pH 7.4): 4482.52
Polar Surface Area: 89 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 314.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-013  (Modified Grain method)
    Subcooled liquid VP: 1.04E-010 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):  0.2923
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.583E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6393
   Biowin2 (Non-Linear Model)     :   0.3150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0759  (months      )
   Biowin4 (Primary Survey Model) :   3.1674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0782
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3819
 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):  1.39E-008 Pa (1.04E-010 mm Hg)
  Log Koa (Koawin est  ): 13.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  216 
       Octanol/air (Koa) model:  23.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9433 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.051 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    :  7.036E+004
      Log Koc:  4.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.492 (BCF = 310.5)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.511E+008  hours   (1.463E+007 days)
    Half-Life from Model Lake :  3.83E+009  hours   (1.596E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.107           16.1         1000       
   Water     9.67            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  4.17            1.3e+004     0          
     Persistence Time: 2.44e+003 hr




                    

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