ChemSpider 2D Image | 5-Phenyl-2-(2-phenyl-2-propanyl)-2H-tetrazole | C16H16N4

5-Phenyl-2-(2-phenyl-2-propanyl)-2H-tetrazole

  • Molecular FormulaC16H16N4
  • Average mass264.325 Da
  • Monoisotopic mass264.137512 Da
  • ChemSpider ID1081426

More details:






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

165670-57-5 [RN]
2-(1-Methyl-1-phenylethyl)-5-phenyl-2H-tetrazole
2H-Tetrazole, 2-(1-methyl-1-phenylethyl)-5-phenyl- [ACD/Index Name]
5-Phenyl-2-(2-phenyl-2-propanyl)-2H-tetrazol [German] [ACD/IUPAC Name]
5-Phenyl-2-(2-phenyl-2-propanyl)-2H-tetrazole [ACD/IUPAC Name]
5-Phényl-2-(2-phényl-2-propanyl)-2H-tétrazole [French] [ACD/IUPAC Name]
T5NNNNJ BX1&1&R& ER [WLN]
[165670-57-5]
5-PHENYL-2-(2-PHENYLPROPAN-2-YL)-1,2,3,4-TETRAZOLE
5-phenyl-2-(2-phenylpropan-2-yl)tetrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01111187 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.8±26.8 °C
Index of Refraction: 1.620
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.30
ACD/KOC (pH 5.5): 2287.39
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.30
ACD/KOC (pH 7.4): 2287.43
Polar Surface Area: 44 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 233.2±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-007  (Modified Grain method)
    Subcooled liquid VP: 8.74E-006 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):  29.41
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.690E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -5.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6940
   Biowin2 (Non-Linear Model)     :   0.7559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0764
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1752
 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):  0.00117 Pa (8.74E-006 mm Hg)
  Log Koa (Koawin est  ): 8.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  8.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0851 
       Mackay model           :  0.171 
       Octanol/air (Koa) model:  0.00686 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1914 E-12 cm3/molecule-sec
      Half-Life =     1.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.871E+005
      Log Koc:  5.769 

 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 = 1.847 (BCF = 70.38)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6705  hours   (279.4 days)
    Half-Life from Model Lake : 7.328E+004  hours   (3053 days)

 Removal In Wastewater Treatment:
    Total removal:               9.39  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.48            31.3         1000       
   Water     15.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.704           8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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