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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

More details:

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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