ChemSpider 2D Image | 4-[Acetyl(2-naphthylsulfonyl)amino]phenyl acetate | C20H17NO5S

4-[Acetyl(2-naphthylsulfonyl)amino]phenyl acetate

  • Molecular FormulaC20H17NO5S
  • Average mass383.418 Da
  • Monoisotopic mass383.082733 Da
  • ChemSpider ID936538

More details:

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

4-[Acetyl(2-naphthylsulfonyl)amino]phenyl acetate [ACD/IUPAC Name]
4-[Acetyl(2-naphthylsulfonyl)amino]phenyl-acetat [German] [ACD/IUPAC Name]
Acetamide, N-[4-(acetyloxy)phenyl]-N-(2-naphthalenylsulfonyl)- [ACD/Index Name]
Acétate de 4-[acétyl(2-naphtylsulfonyl)amino]phényle [French] [ACD/IUPAC Name]
Acetic acid 4-[acetyl-(naphthalene-2-sulfonyl)-amino]-phenyl ester
4-[N-(NAPHTHALENE-2-SULFONYL)ACETAMIDO]PHENYL ACETATE

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

BAS 00350767 [DBID]
ChemDiv3_000381 [DBID]
EU-0034736 [DBID]
ZINC00822154 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.6±30.7 °C
Index of Refraction: 1.644
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.67
ACD/KOC (pH 5.5): 536.52
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.67
ACD/KOC (pH 7.4): 536.52
Polar Surface Area: 89 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 282.5±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  18.86
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -9.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.8380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0064
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2009
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 12.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  0.372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8823 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4214
      Log Koc:  3.625 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.760E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.907  days   
  Kb Half-Life at pH 7:      29.066  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.385 (BCF = 24.29)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+008  hours   (5.769E+006 days)
    Half-Life from Model Lake :  1.51E+009  hours   (6.294E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.059           18.5         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.183           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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