ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide | C20H16N2O3S

N-[4-(Benzyloxy)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide

  • Molecular FormulaC20H16N2O3S
  • Average mass364.418 Da
  • Monoisotopic mass364.088165 Da
  • ChemSpider ID1009314

More details:

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

1,1-Dioxyde de N-[4-(benzyloxy)phényl]-1,2-benzothiazol-3-amine [French] [ACD/IUPAC Name]
1,2-Benzisothiazol-3-amine, N-[4-(phenylmethoxy)phenyl]-, 1,1-dioxide [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-1,2-benzothiazol-3-amin-1,1-dioxid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide [ACD/IUPAC Name]
(4-Benzyloxy-phenyl)-(1,1-dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-amine
1,1-dioxo-N-(4-phenylmethoxyphenyl)-1,2-benzothiazol-3-amine
3-{[4-(phenylmethoxy)phenyl]amino}benzo[d]1,2-thiazoline-1,1-dione
312518-05-1 [RN]
N-[4-(benzyloxy)phenyl]-1,2-benzisothiazol-3-amine 1,1-dioxide

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

ZINC00959637 [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: 572.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.1±30.7 °C
Index of Refraction: 1.657
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.89
ACD/KOC (pH 5.5): 992.71
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.89
ACD/KOC (pH 7.4): 992.71
Polar Surface Area: 76 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 276.6±7.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-011  (Modified Grain method)
    Subcooled liquid VP: 9.71E-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):  6.343
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.912E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -8.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6003
   Biowin2 (Non-Linear Model)     :   0.4936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2228  (months      )
   Biowin4 (Primary Survey Model) :   3.2956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2833
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2935
 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):  1.29E-006 Pa (9.71E-009 mm Hg)
  Log Koa (Koawin est  ): 12.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32 
       Octanol/air (Koa) model:  0.561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3603 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.714E+004
      Log Koc:  4.887 

 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 = 1.917 (BCF = 82.57)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.155E+007  hours   (1.731E+006 days)
    Half-Life from Model Lake : 4.533E+008  hours   (1.889E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0151          5.31         1000       
   Water     9.94            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.665           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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