ChemSpider 2D Image | 1-(2,4-Dimethylphenyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-1H-tetrazole | C20H24N4S

1-(2,4-Dimethylphenyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-1H-tetrazole

  • Molecular FormulaC20H24N4S
  • Average mass352.496 Da
  • Monoisotopic mass352.172180 Da
  • ChemSpider ID1645269

More details:

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

1-(2,4-Dimethylphenyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-1H-tetrazol [German] [ACD/IUPAC Name]
1-(2,4-Dimethylphenyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-1H-tetrazole [ACD/IUPAC Name]
1-(2,4-Diméthylphényl)-5-{[4-(2-méthyl-2-propanyl)benzyl]sulfanyl}-1H-tétrazole [French] [ACD/IUPAC Name]
1H-Tetrazole, 5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-1-(2,4-dimethylphenyl)- [ACD/Index Name]
5-[(4-tert-butylbenzyl)thio]-1-(2,4-dimethylphenyl)-1H-tetrazole

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

ZINC02849090 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 261.0±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11224.38
ACD/KOC (pH 5.5): 27586.36
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11224.46
ACD/KOC (pH 7.4): 27586.57
Polar Surface Area: 69 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 309.4±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.41E-007 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):  0.04187
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.271E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -9.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5051
   Biowin2 (Non-Linear Model)     :   0.0714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0584  (months      )
   Biowin4 (Primary Survey Model) :   3.0487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1829
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1558
 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):  1.88E-005 Pa (1.41E-007 mm Hg)
  Log Koa (Koawin est  ): 15.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  402 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.852 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0096 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.321E+006
      Log Koc:  6.920 

 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 = 3.948 (BCF = 8872)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.703E+007  hours   (2.793E+006 days)
    Half-Life from Model Lake : 7.312E+008  hours   (3.047E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.00039         10.7         1000       
   Water     2.3             1.44e+003    1000       
   Soil      49.7            2.88e+003    1000       
   Sediment  48              1.3e+004     0          
     Persistence Time: 5.28e+003 hr

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