ChemSpider 2D Image | (2E)-3-[(5-Chloro-2-hydroxyphenyl)amino]-1-(2-thienyl)-2-propen-1-one | C13H10ClNO2S

(2E)-3-[(5-Chloro-2-hydroxyphenyl)amino]-1-(2-thienyl)-2-propen-1-one

  • Molecular FormulaC13H10ClNO2S
  • Average mass279.742 Da
  • Monoisotopic mass279.012085 Da
  • ChemSpider ID1362103

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[(5-Chlor-2-hydroxyphenyl)amino]-1-(2-thienyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[(5-Chloro-2-hydroxyphenyl)amino]-1-(2-thienyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[(5-Chloro-2-hydroxyphényl)amino]-1-(2-thiényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-3-[(5-Chloro-2-hydroxyphenyl)amino]-1-(2-thienyl)prop-2-en-1-one
2-Propen-1-one, 3-[(5-chloro-2-hydroxyphenyl)amino]-1-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-3-[(5-CHLORO-2-HYDROXYPHENYL)AMINO]-1-(THIOPHEN-2-YL)PROP-2-EN-1-ONE
(E)-3-(5-chloro-2-hydroxyanilino)-1-thiophen-2-ylprop-2-en-1-one
3-(5-chloro-2-hydroxyanilino)-1-(2-thienyl)-2-propen-1-one
380642-12-6 [RN]
IYSOXNORXGPPLQ-AATRIKPKSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/11420732 [DBID]
BIM-0047436.P001 [DBID]
ZINC00332687 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 420.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 208.3±28.7 °C
    Index of Refraction: 1.700
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 466.94
    ACD/KOC (pH 5.5): 2832.98
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 462.73
    ACD/KOC (pH 7.4): 2807.49
    Polar Surface Area: 78 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 194.8±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-008  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  75.7
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  612.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -11.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3208
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0280
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8748
 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):  0.000108 Pa (8.12E-007 mm Hg)
  Log Koa (Koawin est  ): 14.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.5 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3300 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  42.9260 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.106 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.990 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1207
      Log Koc:  3.082 

 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 = 0.558 (BCF = 3.616)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.81E+010  hours   (1.588E+009 days)
    Half-Life from Model Lake : 4.157E+011  hours   (1.732E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       4.66e-007       6.09         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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