ChemSpider 2D Image | 4-[(E)-(3,5-Dichloro-2-hydroxybenzylidene)amino]-3-thia-1-azatricyclo[5.2.2.0~2,6~]undeca-2(6),4-diene-5-carbonitrile | C17H13Cl2N3OS

4-[(E)-(3,5-Dichloro-2-hydroxybenzylidene)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile

  • Molecular FormulaC17H13Cl2N3OS
  • Average mass378.276 Da
  • Monoisotopic mass377.015625 Da
  • ChemSpider ID11681600

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(3,5-Dichlor-2-hydroxybenzyliden)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-carbonitril [German] [ACD/IUPAC Name]
4-[(E)-(3,5-Dichloro-2-hydroxybenzylidene)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile [ACD/IUPAC Name]
4-[(E)-(3,5-Dichloro-2-hydroxybenzylidène)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undéca-2(6),4-diène-5-carbonitrile [French] [ACD/IUPAC Name]
4-{[(E)-(3,5-Dichloro-2-hydroxyphenyl)methylene]amino}-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
4H-4,7-Ethanothieno[2,3-b]pyridine-3-carbonitrile, 2-[[(1E)-(3,5-dichloro-2-hydroxyphenyl)methylene]amino]-5,6-dihydro- [ACD/Index Name]
(E)-2-((3,5-dichloro-2-hydroxybenzylidene)amino)-5,6-dihydro-4H-4,7-ethanothieno[2,3-b]pyridine-3-carbonitrile
2-{[(E)-(3,5-dichloro-2-hydroxyphenyl)methylidene]amino}-5,6-dihydro-4H-4,7-ethanothieno[2,3-b]pyridine-3-carbonitrile
4-[(1E)-2-(3,5-dichloro-2-hydroxyphenyl)-1-azavinyl]-5-thia-7-azatricyclo[5.2.2.0<2,6>]undeca-2(6),3-diene-3-carbonitrile
4-[(3,5-Dichloro-2-hydroxy-benzylidene)-amino]-3-thia-1-aza-tricyclo[5.2.2.0*2,6*]undeca-2(6),4-diene-5-carbonitrile

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

Density: 1.6±0.1 g/cm3
Boiling Point: 624.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 331.2±31.5 °C
Index of Refraction: 1.769
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 3767.35
ACD/KOC (pH 5.5): 11315.02
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 150.61
ACD/KOC (pH 7.4): 452.36
Polar Surface Area: 88 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 234.9±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-011  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  0.2385
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9572 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.136E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -11.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4748
   Biowin2 (Non-Linear Model)     :   0.0768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5944  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5893  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2740
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6818
 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):  4.01E-007 Pa (3.01E-009 mm Hg)
  Log Koa (Koawin est  ): 16.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48 
       Octanol/air (Koa) model:  7.41E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5956 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+005
      Log Koc:  5.033 

 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 = 3.009 (BCF = 1021)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.433E+009  hours   (2.681E+008 days)
    Half-Life from Model Lake : 7.018E+010  hours   (2.924E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       9.49e-005       2.03         1000       
   Water     2.28            4.32e+003    1000       
   Soil      74.8            8.64e+003    1000       
   Sediment  22.9            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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