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ChemSpider 2D Image | 5-(4-Methoxy-3-nitro-benzylsulfanyl)-1-phenyl-1H-tetrazole | C15H13N5O3S

5-(4-Methoxy-3-nitro-benzylsulfanyl)-1-phenyl-1H-tetrazole

  • Molecular FormulaC15H13N5O3S
  • Average mass343.360 Da
  • Monoisotopic mass343.073914 Da
  • ChemSpider ID602771

More details:

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

1H-Tetrazole, 5-[[(4-methoxy-3-nitrophenyl)methyl]thio]-1-phenyl- [ACD/Index Name]
5-(4-Methoxy-3-nitro-benzylsulfanyl)-1-phenyl-1H-tetrazole
5-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-1-phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-1-phenyl-1H-tetrazole [ACD/IUPAC Name]
5-[(4-Méthoxy-3-nitrobenzyl)sulfanyl]-1-phényl-1H-tétrazole [French] [ACD/IUPAC Name]
1-methoxy-2-nitro-4-[(1-phenyl(1,2,3,4-tetraazol-5-ylthio))methyl]benzene
311327-67-0 [RN]
5-({3-nitro-4-methoxybenzyl}sulfanyl)-1-phenyl-1H-tetraazole
5-[(4-methoxy-3-nitrobenzyl)thio]-1-phenyl-1H-tetrazole
5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-phenyltetrazole
More...

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

A1296/0058933 [DBID]
AG-690/36166028 [DBID]
BAS 00331347 [DBID]
EU-0084648 [DBID]
ZINC00063046 [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: 582.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 306.1±32.9 °C
    Index of Refraction: 1.695
    Molar Refractivity: 91.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 155.23
    ACD/KOC (pH 5.5): 1288.00
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 155.23
    ACD/KOC (pH 7.4): 1288.00
    Polar Surface Area: 124 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 61.5±7.0 dyne/cm
    Molar Volume: 238.9±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  8.691
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -13.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5390
   Biowin2 (Non-Linear Model)     :   0.4187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2347  (months      )
   Biowin4 (Primary Survey Model) :   3.3260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2913
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1679
 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):  5.48E-006 Pa (4.11E-008 mm Hg)
  Log Koa (Koawin est  ): 16.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  4.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4212 E-12 cm3/molecule-sec
      Half-Life =     0.694 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.649E+005
      Log Koc:  5.562 

 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 = 1.557 (BCF = 36.04)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.893E+011  hours   (3.705E+010 days)
    Half-Life from Model Lake : 9.701E+012  hours   (4.042E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.93e-007       16.6         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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