ChemSpider 2D Image | 4-ALLYL-5-PHENOXYMETHYL-4H-(1,2,4)TRIAZOLE-3-THIOL | C12H13N3OS

4-ALLYL-5-PHENOXYMETHYL-4H-(1,2,4)TRIAZOLE-3-THIOL

  • Molecular FormulaC12H13N3OS
  • Average mass247.316 Da
  • Monoisotopic mass247.077927 Da
  • ChemSpider ID629344

More details:






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

21358-15-6 [RN]
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(phenoxymethyl)-4-(2-propen-1-yl)- [ACD/Index Name]
4-allyl-3-(phenoxymethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
4-Allyl-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Allyl-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Allyl-5-(phénoxyméthyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-ALLYL-5-PHENOXYMETHYL-4H-(1,2,4)TRIAZOLE-3-THIOL
[21358-15-6] [RN]
3-(phenoxymethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
4-allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl hydrosulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00618999 [DBID]
AG-690/09788054 [DBID]
BAS 00941766 [DBID]
TimTec1_000866 [DBID]
ZINC00122852 [DBID]
ZINC00173320 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 431.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.5±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 71.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 5.69
ACD/KOC (pH 5.5): 68.19
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.91
Polar Surface Area: 79 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 203.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 6.73E-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):  20.87
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.136E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -6.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1000
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5623  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7784  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4567
   Biowin6 (MITI Non-Linear Model):   0.2973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0187
 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):  8.97E-005 Pa (6.73E-007 mm Hg)
  Log Koa (Koawin est  ): 10.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0334 
       Octanol/air (Koa) model:  0.00458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.4980 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1121
      Log Koc:  3.050 

 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 = 2.067 (BCF = 116.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.805E+005  hours   (7523 days)
    Half-Life from Model Lake :  1.97E+006  hours   (8.207E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.0346          1.26         1000       
   Water     15.5            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.39            8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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