ChemSpider 2D Image | 5-(2-Methyl-biphenyl-3-ylmethylsulfanyl)-1-phenyl-1H-tetrazole | C21H18N4S

5-(2-Methyl-biphenyl-3-ylmethylsulfanyl)-1-phenyl-1H-tetrazole

  • Molecular FormulaC21H18N4S
  • Average mass358.459 Da
  • Monoisotopic mass358.125214 Da
  • ChemSpider ID868361

More details:






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

1H-Tetrazole, 5-[[(2-methyl[1,1'-biphenyl]-3-yl)methyl]thio]-1-phenyl- [ACD/Index Name]
5-(2-Methyl-biphenyl-3-ylmethylsulfanyl)-1-phenyl-1H-tetrazole
5-{[(2-Methyl-3-biphenylyl)methyl]sulfanyl}-1-phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-{[(2-Methyl-3-biphenylyl)methyl]sulfanyl}-1-phenyl-1H-tetrazole [ACD/IUPAC Name]
5-{[(2-Méthyl-3-biphénylyl)méthyl]sulfanyl}-1-phényl-1H-tétrazole [French] [ACD/IUPAC Name]
5-{[(2-methylbiphenyl-3-yl)methyl]sulfanyl}-1-phenyl-1H-tetrazole
(2-methyl[1,1'-biphenyl]-3-yl)methyl 1-phenyl-1H-tetraazol-5-yl sulfide
353253-68-6 [RN]
5-[(2-methyl-3-phenylphenyl)methylsulfanyl]-1-phenyltetrazole
5-[(2-methyl-3-phenylphenyl)methylthio]-1-phenyl-1,2,3,4-tetraazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36991102 [DBID]
BAS 00513871 [DBID]
ZINC00662814 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 547.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.7±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4322.07
ACD/KOC (pH 5.5): 13932.24
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4322.10
ACD/KOC (pH 7.4): 13932.33
Polar Surface Area: 69 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 295.1±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-011  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  0.1505
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.623E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -10.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8877
   Biowin2 (Non-Linear Model)     :   0.8903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2617
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3473
 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):  9.24E-007 Pa (6.93E-009 mm Hg)
  Log Koa (Koawin est  ): 16.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25 
       Octanol/air (Koa) model:  2.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1587 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.776E+007
      Log Koc:  7.443 

 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 = 3.415 (BCF = 2598)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+009  hours   (1.043E+008 days)
    Half-Life from Model Lake :  2.73E+010  hours   (1.137E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.000446        10.2         1000       
   Water     6.33            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  29.6            8.1e+003     0          
     Persistence Time: 2.56e+003 hr




                    

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