ChemSpider 2D Image | N-Benzyl-3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine | C10H12N4S

N-Benzyl-3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC10H12N4S
  • Average mass220.294 Da
  • Monoisotopic mass220.078262 Da
  • ChemSpider ID728767

More details:

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

1H-1,2,4-Triazol-5-amine, 3-(methylthio)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-(methylsulfanyl)-1H-1,2,4-triazol-5-amin [German] [ACD/IUPAC Name]
N-Benzyl-3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine [ACD/IUPAC Name]
N-Benzyl-3-(méthylsulfanyl)-1H-1,2,4-triazol-5-amine [French] [ACD/IUPAC Name]
1H-1,2,4-Triazol-3-amine, 5-(methylthio)-N-(phenylmethyl)-
88722-37-6 [RN]
AC1LH9I8
ACMC-20ldb6
AGN-PC-0JWR1X
AGN-PC-0OLW58
More...

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

AN-465/42767525 [DBID]
MLS000065974 [DBID]
SDCCGMLS-0009618.P002 [DBID]
SMR000079374 [DBID]
ZINC00360356 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 443.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.2±26.8 °C
Index of Refraction: 1.648
Molar Refractivity: 61.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.82
ACD/KOC (pH 5.5): 485.52
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.04
ACD/KOC (pH 7.4): 488.16
Polar Surface Area: 79 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 170.1±5.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  195.3
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7331.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.207E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -9.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5370
   Biowin2 (Non-Linear Model)     :   0.4434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1151
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2124
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 12.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6921 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4437
      Log Koc:  3.647 

 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 = 1.324 (BCF = 21.08)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.115E+008  hours   (1.298E+007 days)
    Half-Life from Model Lake : 3.398E+009  hours   (1.416E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       2.45e-005       17.5         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement