ChemSpider 2D Image | N-(4-Ethoxybenzyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanamine | C18H21N5OS

N-(4-Ethoxybenzyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanamine

  • Molecular FormulaC18H21N5OS
  • Average mass355.457 Da
  • Monoisotopic mass355.146667 Da
  • ChemSpider ID5002401

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

(4-Ethoxy-benzyl)-[2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethyl]-amine
Benzenemethanamine, 4-ethoxy-N-[2-[(1-phenyl-1H-tetrazol-5-yl)thio]ethyl]- [ACD/Index Name]
N-(4-Ethoxybenzyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanamin [German] [ACD/IUPAC Name]
N-(4-Ethoxybenzyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanamine [ACD/IUPAC Name]
N-(4-Éthoxybenzyl)-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]éthanamine [French] [ACD/IUPAC Name]
881449-38-3 [RN]
AC1O6K8Z
AGN-PC-0LUGRV
AKOS000752038
IUDNLCMTDKXNAL-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369811 [DBID]
ASN 15389765 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 547.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.7±32.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 103.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.85
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 37.38
    ACD/KOC (pH 7.4): 298.63
    Polar Surface Area: 90 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 286.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-008 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):  134.3
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -14.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9922
   Biowin2 (Non-Linear Model)     :   0.9576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0501
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5418
 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):  5.23E-006 Pa (3.92E-008 mm Hg)
  Log Koa (Koawin est  ): 17.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.574 
       Octanol/air (Koa) model:  6.01E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7352 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.024E+006
      Log Koc:  6.306 

 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 = 1.680 (BCF = 47.81)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.974E+012  hours   (3.739E+011 days)
    Half-Life from Model Lake :  9.79E+013  hours   (4.079E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       3.02e-008       2.01         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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