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Search term: MF = 'C_{13}H_{19}N_{5}S_{2}'
ChemSpider 2D Image | (4-Methylsulfanyl-benzyl)-[3-(1-methyl-1H-tetrazol-5-ylsulfanyl)-propyl]-amine | C13H19N5S2

(4-Methylsulfanyl-benzyl)-[3-(1-methyl-1H-tetrazol-5-ylsulfanyl)-propyl]-amine

  • Molecular FormulaC13H19N5S2
  • Average mass309.453 Da
  • Monoisotopic mass309.108185 Da
  • ChemSpider ID4986402

More details:

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

(4-Methylsulfanyl-benzyl)-[3-(1-methyl-1H-tetrazol-5-ylsulfanyl)-propyl]-amine
Benzenemethanamine, N-[3-[(1-methyl-1H-tetrazol-5-yl)thio]propyl]-4-(methylthio)- [ACD/Index Name]
N-[4-(Methylsulfanyl)benzyl]-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-1-propanamin [German] [ACD/IUPAC Name]
N-[4-(Methylsulfanyl)benzyl]-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-1-propanamine [ACD/IUPAC Name]
N-[4-(Méthylsulfanyl)benzyl]-3-[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]-1-propanamine [French] [ACD/IUPAC Name]
881458-03-3 [RN]
AC1O5LCU
AGN-PC-0LU6JB
AKOS000726117
CCG-150963
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369578 [DBID]
BAS 15389854 [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: 500.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.4±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 88.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.86
    ACD/BCF (pH 7.4): 1.13
    ACD/KOC (pH 7.4): 13.92
    Polar Surface Area: 106 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 241.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  994.8
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2397.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -10.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7541
   Biowin2 (Non-Linear Model)     :   0.4315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0489
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5431
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 13.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  4.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.9007 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.816E+005
      Log Koc:  5.582 

 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 = 1.143 (BCF = 13.9)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.893E+009  hours   (1.205E+008 days)
    Half-Life from Model Lake : 3.156E+010  hours   (1.315E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       5.96e-006       2.34         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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