ChemSpider 2D Image | GTS-21 | C19H20N2O2

GTS-21

  • Molecular FormulaC19H20N2O2
  • Average mass308.374 Da
  • Monoisotopic mass308.152466 Da
  • ChemSpider ID4470526
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-(2,4-Dimethoxybenzyliden)-3,4,5,6-tetrahydro-2,3'-bipyridin [German] [ACD/IUPAC Name]
(3E)-3-(2,4-Dimethoxybenzylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine [ACD/IUPAC Name]
(3E)-3-(2,4-Diméthoxybenzylidène)-3,4,5,6-tétrahydro-2,3'-bipyridine [French] [ACD/IUPAC Name]
148372-04-7 [RN]
2,3'-Bipyridine, 3-[(2,4-dimethoxyphenyl)methylene]-3,4,5,6-tetrahydro-, (3E)- [ACD/Index Name]
3-(2,4-Dimethoxy-benzyl)-3,4,5,6-tetrahydro-[2,3']bipyridinyl
3-(2,4-dimethoxybenzylidene)anabaseine
8S399XDN2K
GTS-21 [Wiki]
UNII:8S399XDN2K
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 485.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 247.5±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 91.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 43.76
ACD/KOC (pH 5.5): 297.34
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 289.61
ACD/KOC (pH 7.4): 1967.75
Polar Surface Area: 44 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 273.6±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-008  (Modified Grain method)
    Subcooled liquid VP: 2.32E-006 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):  0.09237
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3584 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -8.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7100
   Biowin2 (Non-Linear Model)     :   0.8158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1873  (months      )
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2754
   Biowin6 (MITI Non-Linear Model):   0.0709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5725
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 14.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  54.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.2699 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.349 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.252E+005
      Log Koc:  5.353 

 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 = 3.875 (BCF = 7506)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+007  hours   (4.43E+005 days)
    Half-Life from Model Lake :  1.16E+008  hours   (4.833E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.000357        0.612        1000       
   Water     2.58            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 5.03e+003 hr




                    

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