ChemSpider 2D Image | (2Z)-2-[Amino(phenyl)methylene]-1-benzothiophen-3(2H)-one 1-oxide | C15H11NO2S

(2Z)-2-[Amino(phenyl)methylene]-1-benzothiophen-3(2H)-one 1-oxide

  • Molecular FormulaC15H11NO2S
  • Average mass269.318 Da
  • Monoisotopic mass269.051056 Da
  • ChemSpider ID8576325

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z) 1-Oxyde de 2-[amino(phényl)méthylène]-1-benzothiophén-3(2H)-one [French] [ACD/IUPAC Name]
(2Z)-2-[Amino(phenyl)methylen]-1-benzothiophen-3(2H)-on-1-oxid [German] [ACD/IUPAC Name]
(2Z)-2-[Amino(phenyl)methylene]-1-benzothiophen-3(2H)-one 1-oxide [ACD/IUPAC Name]
Benzo[b]thiophen-3(2H)-one, 2-(aminophenylmethylene)-, 1-oxide, (2Z)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 527.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.9±30.1 °C
Index of Refraction: 1.752
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.28
ACD/KOC (pH 5.5): 158.03
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.28
ACD/KOC (pH 7.4): 158.03
Polar Surface Area: 79 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 81.5±5.0 dyne/cm
Molar Volume: 184.5±5.0 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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-007 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):  1.959e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71050 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Sulfones
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.623E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -14.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9081
   Biowin2 (Non-Linear Model)     :   0.8376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1359
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0192
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 15.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3132 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1748
      Log Koc:  3.242 

 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 = -0.655 (BCF = 0.2213)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.42E+012  hours   (3.925E+011 days)
    Half-Life from Model Lake : 1.028E+014  hours   (4.282E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.5e-009        2.04         1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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