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ChemSpider 2D Image | 4-(4-Methoxy-1,2,5-thiadiazol-3-yl)-1-methyl-1,2,3,6-tetrahydropyridine | C9H13N3OS

4-(4-Methoxy-1,2,5-thiadiazol-3-yl)-1-methyl-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC9H13N3OS
  • Average mass211.284 Da
  • Monoisotopic mass211.077927 Da
  • ChemSpider ID167151

More details:

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

4-(4-Methoxy-1,2,5-thiadiazol-3-yl)-1-methyl-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
4-(4-Methoxy-1,2,5-thiadiazol-3-yl)-1-methyl-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
4-(4-Méthoxy-1,2,5-thiadiazol-3-yl)-1-méthyl-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1,2,3,6-tetrahydro-4-(4-methoxy-1,2,5-thiadiazol-3-yl)-1-methyl- [ACD/Index Name]
152720-15-5 [RN]
18591-70-3 [RN]
4-Mztp
Pyridine,1,2,3,6-tetrahydro-4-(4-methoxy-1,2,5-thiadiazol-3-yl)-1-methyl-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 325.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 150.8±27.9 °C
Index of Refraction: 1.569
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.26
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 52.57
Polar Surface Area: 66 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 172.9±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000802 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):  5528
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1774e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.969E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -6.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5736
   Biowin2 (Non-Linear Model)     :   0.5085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.0900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6535
 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):  0.107 Pa (0.000802 mm Hg)
  Log Koa (Koawin est  ): 9.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  0.000269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00224 
       Octanol/air (Koa) model:  0.021 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.2135 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.3
      Log Koc:  2.263 

 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 = 0.966 (BCF = 9.255)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.635E+005  hours   (1.098E+004 days)
    Half-Life from Model Lake : 2.874E+006  hours   (1.198E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.00956         0.256        1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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