ChemSpider 2D Image | 2-[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]-N-(2,4,5-trimethoxybenzyl)ethanamine | C19H23N5O3S

2-[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]-N-(2,4,5-trimethoxybenzyl)ethanamine

  • Molecular FormulaC19H23N5O3S
  • Average mass401.483 Da
  • Monoisotopic mass401.152161 Da
  • ChemSpider ID4986356

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

[2-(1-Phenyl-1H-tetrazol-5-ylsulfanyl)-ethyl]-(2,4,5-trimethoxy-benzyl)-amine
2-[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]-N-(2,4,5-trimethoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
2-[(1-Phenyl-1H-tetrazol-5-yl)sulfanyl]-N-(2,4,5-trimethoxybenzyl)ethanamine [ACD/IUPAC Name]
2-[(1-Phényl-1H-tétrazol-5-yl)sulfanyl]-N-(2,4,5-triméthoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 2,4,5-trimethoxy-N-[2-[(1-phenyl-1H-tetrazol-5-yl)thio]ethyl]- [ACD/Index Name]
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
2-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]-N-(2,4,5-trimethoxybenzyl)ethanamine
881450-74-4 [RN]
AC1O5L90
AGN-PC-0LU6I1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369336 [DBID]
BAS 15389779 [DBID]
NCGC00117891-01 [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: 584.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.2±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 110.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 2.80
    ACD/KOC (pH 5.5): 27.03
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 65.01
    ACD/KOC (pH 7.4): 626.65
    Polar Surface Area: 109 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 313.8±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-011  (Modified Grain method)
    Subcooled liquid VP: 4.86E-009 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):  370.1
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.796E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -16.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2341
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1840  (months      )
   Biowin4 (Primary Survey Model) :   3.5480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2386
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9035
 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):  6.48E-007 Pa (4.86E-009 mm Hg)
  Log Koa (Koawin est  ): 19.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63 
       Octanol/air (Koa) model:  3.21E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.8198 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.210 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.548E+006
      Log Koc:  6.406 

 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 = 1.028 (BCF = 10.67)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.61E+015  hours   (1.504E+014 days)
    Half-Life from Model Lake : 3.938E+016  hours   (1.641E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       5.7e-010        0.874        1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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