ChemSpider 2D Image | N-{2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]ethyl}-3-phenyl-2-propyn-1-amine | C13H15N5S

N-{2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]ethyl}-3-phenyl-2-propyn-1-amine

  • Molecular FormulaC13H15N5S
  • Average mass273.357 Da
  • Monoisotopic mass273.104828 Da
  • ChemSpider ID579943

More details:






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

2-Propyn-1-amine, N-[2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl]-3-phenyl- [ACD/Index Name]
N-{2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]ethyl}-3-phenyl-2-propin-1-amin [German] [ACD/IUPAC Name]
N-{2-[(1-Methyl-1H-tetrazol-5-yl)sulfanyl]ethyl}-3-phenyl-2-propyn-1-amine [ACD/IUPAC Name]
N-{2-[(1-Méthyl-1H-tétrazol-5-yl)sulfanyl]éthyl}-3-phényl-2-propyn-1-amine [French] [ACD/IUPAC Name]
774553-13-8 [RN]
AC1LDG28
AGN-PC-0JUN69
AKOS001894283
CHEMBL1622993
HMS1633G20
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3784/0160648 [DBID]
AN-465/42767220 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 470.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 81.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 41.91
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.56
ACD/KOC (pH 7.4): 335.03
Polar Surface Area: 81 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 228.2±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  8152
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.265E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -10.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8993
   Biowin2 (Non-Linear Model)     :   0.8845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6415  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1219
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7528
 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):  0.000611 Pa (4.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1317 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.249E+005
      Log Koc:  5.352 

 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 = 0.508 (BCF = 3.219)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.87E+008  hours   (3.279E+007 days)
    Half-Life from Model Lake : 8.585E+009  hours   (3.577E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.69e-005       2.13         1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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