ChemSpider 2D Image | 2-(1-Naphthyl)-2-oxoethyl N-(phenylsulfonyl)glycinate | C20H17NO5S

2-(1-Naphthyl)-2-oxoethyl N-(phenylsulfonyl)glycinate

  • Molecular FormulaC20H17NO5S
  • Average mass383.418 Da
  • Monoisotopic mass383.082733 Da
  • ChemSpider ID1377712

More details:

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

2-(1-Naphthyl)-2-oxoethyl N-(phenylsulfonyl)glycinate [ACD/IUPAC Name]
2-(1-Naphthyl)-2-oxoethyl-N-(phenylsulfonyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(phenylsulfonyl)-, 2-(1-naphthalenyl)-2-oxoethyl ester [ACD/Index Name]
N-(Phénylsulfonyl)glycinate de 2-(1-naphtyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
(2-naphthalen-1-yl-2-oxoethyl) 2-(benzenesulfonamido)acetate
2-(1-naphthyl)-2-oxoethyl [(phenylsulfonyl)amino]acetate
2-(naphthalen-1-yl)-2-oxoethyl 2-(phenylsulfonamido)acetate
2-(NAPHTHALEN-1-YL)-2-OXOETHYL 2-BENZENESULFONAMIDOACETATE
2-(naphthalen-1-yl)-2-oxoethyl N-(phenylsulfonyl)glycinate
2-naphthyl-2-oxoethyl 2-[(phenylsulfonyl)amino]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41675890 [DBID]
ZINC02079618 [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: 597.3±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.0±31.8 °C
    Index of Refraction: 1.630
    Molar Refractivity: 102.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 180.67
    ACD/KOC (pH 5.5): 1435.38
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 167.63
    ACD/KOC (pH 7.4): 1331.80
    Polar Surface Area: 98 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 286.6±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  34.99
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -9.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8741
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2304
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2590
 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):  3.36E-007 Pa (2.52E-009 mm Hg)
  Log Koa (Koawin est  ): 12.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93 
       Octanol/air (Koa) model:  0.364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       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 =  23.9208 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8701
      Log Koc:  3.940 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.559E+001  L/mol-sec
  Kb Half-Life at pH 8:       7.523  hours  
  Kb Half-Life at pH 7:       3.135  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.303 (BCF = 2.01)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.831E+008  hours   (1.179E+007 days)
    Half-Life from Model Lake : 3.088E+009  hours   (1.287E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0175          10.7         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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