ChemSpider 2D Image | 2-(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)-N-(1-phenylethyl)propanamide | C21H20N2O3S

2-(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)-N-(1-phenylethyl)propanamide

  • Molecular FormulaC21H20N2O3S
  • Average mass380.460 Da
  • Monoisotopic mass380.119476 Da
  • ChemSpider ID2235574

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

2-(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)-N-(1-phenylethyl)propanamid [German] [ACD/IUPAC Name]
2-(1,1-Dioxido-2H-naphtho[1,8-cd][1,2]thiazol-2-yl)-N-(1-phenylethyl)propanamide [ACD/IUPAC Name]
2-(1,1-Dioxydo-2H-naphto[1,8-cd][1,2]thiazol-2-yl)-N-(1-phényléthyl)propanamide [French] [ACD/IUPAC Name]
2H-Naphth[1,8-cd]isothiazole-2-acetamide, α-methyl-N-(1-phenylethyl)-, 1,1-dioxide [ACD/Index Name]
2-(1,1-dioxido-2H-naphtho[1,8-cd]isothiazol-2-yl)-N-(1-phenylethyl)propanamide
2-(1,1-Dioxo-1H-1λ*6*-naphtho[1,8-cd]isothiazol-2-yl)-N-(1-phenyl-ethyl)-propionamide
713107-06-3 [RN]
AC1MGLMQ
AGN-PC-0JZ12C
AKOS000394636
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/42858858 [DBID]
BAS 09622151 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 106.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.29
    ACD/KOC (pH 5.5): 852.98
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.29
    ACD/KOC (pH 7.4): 852.98
    Polar Surface Area: 75 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 285.0±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) =  3.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  580.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  250.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.27E-013  (Modified Grain method)
        Subcooled liquid VP: 2.33E-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):  0.2614
           log Kow used: 3.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.50502 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.00E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.584E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.61  (KowWin est)
      Log Kaw used:  -10.087  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.697
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9047
       Biowin2 (Non-Linear Model)     :   0.8906
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3262  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5091  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2623
       Biowin6 (MITI Non-Linear Model):   0.0024
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8552
     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):  3.11E-008 Pa (2.33E-010 mm Hg)
      Log Koa (Koawin est  ): 13.697
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  96.6 
           Octanol/air (Koa) model:  12.2 
       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 =  40.7377 E-12 cm3/molecule-sec
          Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.151 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    :  3.37E+005
          Log Koc:  5.528 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.076 (BCF = 119.2)
           log Kow used: 3.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  2E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.71E+008  hours   (2.379E+007 days)
        Half-Life from Model Lake : 6.229E+009  hours   (2.595E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              15.79  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    15.58  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       0.0624          6.3          1000       
       Water     13              900          1000       
       Soil      85.7            1.8e+003     1000       
       Sediment  1.22            8.1e+003     0          
         Persistence Time: 1.57e+003 hr
    
    
    
    
                        

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