ChemSpider 2D Image | 4-Methyl-N-{1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]-4-(2-methyl-2-propanyl)cyclohexyl}aniline | C25H33N5

4-Methyl-N-{1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]-4-(2-methyl-2-propanyl)cyclohexyl}aniline

  • Molecular FormulaC25H33N5
  • Average mass403.563 Da
  • Monoisotopic mass403.273590 Da
  • ChemSpider ID2837624

More details:

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

4-Methyl-N-{1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]-4-(2-methyl-2-propanyl)cyclohexyl}anilin [German] [ACD/IUPAC Name]
4-Methyl-N-{1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]-4-(2-methyl-2-propanyl)cyclohexyl}aniline [ACD/IUPAC Name]
4-Méthyl-N-{1-[1-(2-méthylphényl)-1H-tétrazol-5-yl]-4-(2-méthyl-2-propanyl)cyclohexyl}aniline [French] [ACD/IUPAC Name]
Benzenamine, N-[4-(1,1-dimethylethyl)-1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]cyclohexyl]-4-methyl- [ACD/Index Name]
[4-tert-Butyl-1-(1-o-tolyl-1H-tetrazol-5-yl)-cyclohexyl]-p-tolyl-amine
N-{4-tert-butyl-1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]cyclohexyl}-4-methylaniline

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

ZINC04043056 [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: 567.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.1±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 123.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37657.54
ACD/KOC (pH 5.5): 65483.89
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 37912.51
ACD/KOC (pH 7.4): 65927.27
Polar Surface Area: 56 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 356.7±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  0.01151
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.752E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -10.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0631
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5984  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7132  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2697
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2965
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 16.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  1.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7014 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.16E+006
      Log Koc:  6.619 

 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 = 4.172 (BCF = 1.484e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+009  hours   (5.121E+007 days)
    Half-Life from Model Lake : 1.341E+010  hours   (5.587E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       9.92e-005       3.85         1000       
   Water     0.904           4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  42.4            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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