ChemSpider 2D Image | 2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-morpholin-4-yl-ethanone | C14H17N5O3S

2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-morpholin-4-yl-ethanone

  • Molecular FormulaC14H17N5O3S
  • Average mass335.382 Da
  • Monoisotopic mass335.105194 Da
  • ChemSpider ID4991742

More details:

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

2-[1-(3-Methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-morpholin-4-yl-ethanone
2-{[1-(3-Methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-{[1-(3-Methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-{[1-(3-Méthoxyphényl)-1H-tétrazol-5-yl]sulfanyl}-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[1-(3-methoxyphenyl)-1H-tetrazol-5-yl]thio]-1-(4-morpholinyl)- [ACD/Index Name]
2-((1-(3-methoxyphenyl)-1H-tetrazol-5-yl)thio)-1-morpholinoethanone
2-[1-(3-methoxyphenyl)(1,2,3,4-tetraazol-5-ylthio)]-1-morpholin-4-ylethan-1-one
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylethanone
2-{[1-(3-methoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-1-(morpholin-4-yl)ethan-1-one
2-{[1-(3-methoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-1-(morpholin-4-yl)ethanone
More...

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

ASN 11848298 [DBID]
ZINC05016304 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 586.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.3±32.9 °C
    Index of Refraction: 1.680
    Molar Refractivity: 87.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.39
    ACD/KOC (pH 5.5): 116.15
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.39
    ACD/KOC (pH 7.4): 116.15
    Polar Surface Area: 108 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 59.3±7.0 dyne/cm
    Molar Volume: 232.1±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-010  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  668.7
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2073e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -18.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.4394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1993
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7264
 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):  6.87E-006 Pa (5.15E-008 mm Hg)
  Log Koa (Koawin est  ): 17.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  1.57E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1173 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4484
      Log Koc:  3.652 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.584E+016  hours   (2.327E+015 days)
    Half-Life from Model Lake : 6.092E+017  hours   (2.538E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.57e-012       2.56         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


    Advertisement