ChemSpider 2D Image | N-(2,4-Dimethoxybenzyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanamine | C18H21N5O2S

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

  • Molecular FormulaC18H21N5O2S
  • Average mass371.457 Da
  • Monoisotopic mass371.141602 Da
  • ChemSpider ID4986355

More details:

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

(2,4-Dimethoxy-benzyl)-[2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethyl]-amine
Benzenemethanamine, 2,4-dimethoxy-N-[2-[(1-phenyl-1H-tetrazol-5-yl)thio]ethyl]- [ACD/Index Name]
N-(2,4-Dimethoxybenzyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanamin [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxybenzyl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanamine [ACD/IUPAC Name]
N-(2,4-Diméthoxybenzyl)-2-[(1-phényl-1H-tétrazol-5-yl)sulfanyl]éthanamine [French] [ACD/IUPAC Name]
881450-67-5 [RN]
D272-0229
N-(2,4-dimethoxybenzyl)-N-{2-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]ethyl}amine
N-[(2,4-dimethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
XPKHVNFPYJDXTC-UHFFFAOYSA-N

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

AN-465/43369694 [DBID]
BAS 15389778 [DBID]
NCGC00117889-01 [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: 562.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.0±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 104.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 2.09
    ACD/KOC (pH 5.5): 16.70
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 83.22
    ACD/KOC (pH 7.4): 664.99
    Polar Surface Area: 99 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 292.1±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-010  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  240.4
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.700E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -15.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1164
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1405
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7096
 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):  2.59E-006 Pa (1.94E-008 mm Hg)
  Log Koa (Koawin est  ): 18.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16 
       Octanol/air (Koa) model:  5.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.9902 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.285 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.976E+005
      Log Koc:  5.902 

 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 = 1.364 (BCF = 23.1)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+014  hours   (8.564E+012 days)
    Half-Life from Model Lake : 2.242E+015  hours   (9.343E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       2.89e-009       0.876        1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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