ChemSpider 2D Image | 4H-1,2,4-triazole-3-thiol, 5-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-4-[3-(4-morpholinyl)propyl]- | C23H27ClN4O3S

4H-1,2,4-triazole-3-thiol, 5-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-4-[3-(4-morpholinyl)propyl]-

  • Molecular FormulaC23H27ClN4O3S
  • Average mass475.004 Da
  • Monoisotopic mass474.149231 Da
  • ChemSpider ID4412279

More details:

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

3H-1,2,4-Triazole-3-thione, 5-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,4-dihydro-4-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
4H-1,2,4-triazole-3-thiol, 5-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-4-[3-(4-morpholinyl)propyl]-
5-{3-[(2-Chlorophenoxy)methyl]-4-methoxyphenyl}-4-[3-(4-morpholinyl)propyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-{3-[(2-Chlorophénoxy)méthyl]-4-méthoxyphényl}-4-[3-(4-morpholinyl)propyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-{3-[(2-Chlorphenoxy)methyl]-4-methoxyphenyl}-4-[3-(4-morpholinyl)propyl]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[3-(2-Chloro-phenoxymethyl)-4-methoxy-phenyl]-4-(3-morpholin-4-yl-propyl)-4H-[1,2,4]triazole-3-thiol
5-{3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl}-4-(3-morpholin-4-ylpropyl)-1,2,4-triazole-3-thiol
5-{3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl}-4-[3-(4-morpholinyl)propyl]-4H-1,2,4-triazole-3-thiol
5-{3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl}-4-[3-(morpholin-4-yl)propyl]-4H-1,2,4-triazole-3-thiol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 597.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.9±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 45.72
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 109.16
ACD/KOC (pH 7.4): 854.34
Polar Surface Area: 91 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 356.1±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-015  (Modified Grain method)
    Subcooled liquid VP: 2.62E-012 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):  0.05142
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.193E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -14.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2603
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5089  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0317
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2671
 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):  3.49E-010 Pa (2.62E-012 mm Hg)
  Log Koa (Koawin est  ): 19.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+003 
       Octanol/air (Koa) model:  9.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.8354 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.863 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.723E+004
      Log Koc:  4.674 

 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 = 3.180 (BCF = 1514)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+013  hours   (7.773E+011 days)
    Half-Life from Model Lake : 2.035E+014  hours   (8.48E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       6.74e-005       0.762        1000       
   Water     2.85            4.32e+003    1000       
   Soil      82              8.64e+003    1000       
   Sediment  15.1            3.89e+004    0          
     Persistence Time: 9.51e+003 hr

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