ChemSpider 2D Image | 1-Benzyl-5-(2-methoxy-5-nitro-benzylsulfanyl)-1H-tetrazole | C16H15N5O3S

1-Benzyl-5-(2-methoxy-5-nitro-benzylsulfanyl)-1H-tetrazole

  • Molecular FormulaC16H15N5O3S
  • Average mass357.387 Da
  • Monoisotopic mass357.089569 Da
  • ChemSpider ID489418

More details:

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

1-Benzyl-5-(2-methoxy-5-nitro-benzylsulfanyl)-1H-tetrazole
1-Benzyl-5-[(2-methoxy-5-nitrobenzyl)sulfanyl]-1H-tetraazole
1-Benzyl-5-[(2-methoxy-5-nitrobenzyl)sulfanyl]-1H-tetrazol [German] [ACD/IUPAC Name]
1-Benzyl-5-[(2-methoxy-5-nitrobenzyl)sulfanyl]-1H-tetrazole [ACD/IUPAC Name]
1-Benzyl-5-[(2-méthoxy-5-nitrobenzyl)sulfanyl]-1H-tétrazole [French] [ACD/IUPAC Name]
1H-Tetrazole, 5-[[(2-methoxy-5-nitrophenyl)methyl]thio]-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-5-[(2-methoxy-5-nitrobenzyl)thio]-1H-tetrazole
1-benzyl-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
1-benzyl-5-{[(2-methoxy-5-nitrophenyl)methyl]sulfanyl}-1H-1,2,3,4-tetrazole
1-methoxy-4-nitro-2-{[1-benzyl(1,2,3,4-tetraazol-5-ylthio)]methyl}benzene
More...

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

A2473/0105026 [DBID]
EU-0052689 [DBID]
ZINC01067514 [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: 596.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.8±32.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 96.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 159.99
    ACD/KOC (pH 5.5): 1316.15
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 160.00
    ACD/KOC (pH 7.4): 1316.17
    Polar Surface Area: 124 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 59.3±7.0 dyne/cm
    Molar Volume: 255.0±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  2.722
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.684E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -10.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5324
   Biowin2 (Non-Linear Model)     :   0.3711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2037  (months      )
   Biowin4 (Primary Survey Model) :   3.3057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3887
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1605
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 14.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  27.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8129 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.593E+005
      Log Koc:  5.819 

 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 = 1.935 (BCF = 86.09)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.915E+009  hours   (7.979E+007 days)
    Half-Life from Model Lake : 2.089E+010  hours   (8.704E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000113        14.4         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement