ChemSpider 2D Image | (2Z)-2-{[(2-HYDROXY-5-NITROPHENYL)AMINO]METHYLIDENE}-1-BENZOTHIOPHEN-3-ONE | C15H10N2O4S

(2Z)-2-{[(2-HYDROXY-5-NITROPHENYL)AMINO]METHYLIDENE}-1-BENZOTHIOPHEN-3-ONE

  • Molecular FormulaC15H10N2O4S
  • Average mass314.316 Da
  • Monoisotopic mass314.036133 Da
  • ChemSpider ID4542214

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-{[(2-Hydroxy-5-nitrophenyl)amino]methylen}-1-benzothiophen-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-{[(2-Hydroxy-5-nitrophenyl)amino]methylene}-1-benzothiophen-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-{[(2-Hydroxy-5-nitrophényl)amino]méthylène}-1-benzothiophén-3(2H)-one [French] [ACD/IUPAC Name]
(2Z)-2-{[(2-HYDROXY-5-NITROPHENYL)AMINO]METHYLIDENE}-1-BENZOTHIOPHEN-3-ONE
(2Z)-2-{[(2-hydroxy-5-nitrophenyl)amino]methylidene}-2,3-dihydro-1-benzothiophen-3-one
Benzo[b]thiophen-3(2H)-one, 2-[[(2-hydroxy-5-nitrophenyl)amino]methylene]-, (2Z)- [ACD/Index Name]
(2Z)-2-[(2-hydroxy-5-nitroanilino)methylidene]-1-benzothiophen-3-one
(2Z)-2-{[(2-hydroxy-5-nitrophenyl)amino]methylidene}-1-benzothiophen-3(2H)-one
1164559-06-1 [RN]
2-{[(2-Hydroxy-5-nitrophenyl)amino]methylene}-1-benzothiophen-3(2H)-one [ACD/IUPAC Name]

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

MLS000579149 [DBID]
SMR000186737 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 496.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 254.0±28.7 °C
    Index of Refraction: 1.870
    Molar Refractivity: 86.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 192.17
    ACD/KOC (pH 5.5): 1424.18
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 13.69
    ACD/KOC (pH 7.4): 101.49
    Polar Surface Area: 120 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 106.6±3.0 dyne/cm
    Molar Volume: 189.3±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-011  (Modified Grain method)
    Subcooled liquid VP: 7.01E-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):  26.35
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.276E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -15.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1818
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2339  (months      )
   Biowin4 (Primary Survey Model) :   3.1950  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3226
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7085
 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):  9.35E-007 Pa (7.01E-009 mm Hg)
  Log Koa (Koawin est  ): 18.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  7.87E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6724 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.500 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2864
      Log Koc:  3.457 

 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 = 0.790 (BCF = 6.168)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+014  hours   (5.294E+012 days)
    Half-Life from Model Lake : 1.386E+015  hours   (5.775E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       7.21e-009       6.7          1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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