ChemSpider 2D Image | 5-(4-tert-Butyl-phenyl)-1-(3-chloro-phenyl)-1H-tetrazole | C17H17ClN4

5-(4-tert-Butyl-phenyl)-1-(3-chloro-phenyl)-1H-tetrazole

  • Molecular FormulaC17H17ClN4
  • Average mass312.797 Da
  • Monoisotopic mass312.114166 Da
  • ChemSpider ID717579

More details:

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

1-(3-Chlorophenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1H-tetrazole [ACD/IUPAC Name]
1-(3-Chlorophényl)-5-[4-(2-méthyl-2-propanyl)phényl]-1H-tétrazole [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-1H-tetrazol [German] [ACD/IUPAC Name]
1H-Tetrazole, 1-(3-chlorophenyl)-5-[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
5-(4-tert-Butyl-phenyl)-1-(3-chloro-phenyl)-1H-tetrazole
5-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1H-tetraazole

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

AG-690/40750187 [DBID]
BAS 01842740 [DBID]
ZINC00338109 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.0±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 90.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2382.87
ACD/KOC (pH 5.5): 9097.54
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2382.89
ACD/KOC (pH 7.4): 9097.62
Polar Surface Area: 44 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 257.7±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  1.482
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.665E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -7.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2323
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0892  (months      )
   Biowin4 (Primary Survey Model) :   3.0777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0777
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9026
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 12.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1221 E-12 cm3/molecule-sec
      Half-Life =     1.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.51E+006
      Log Koc:  6.179 

 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 = 2.765 (BCF = 582.3)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.176E+006  hours   (1.323E+005 days)
    Half-Life from Model Lake : 3.465E+007  hours   (1.444E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00289         36           1000       
   Water     7.69            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.6             1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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