ChemSpider 2D Image | N-Benzyl-1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]cyclohexanamine | C21H25N5

N-Benzyl-1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]cyclohexanamine

  • Molecular FormulaC21H25N5
  • Average mass347.457 Da
  • Monoisotopic mass347.210999 Da
  • ChemSpider ID3546731

More details:

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

Benzenemethanamine, N-[1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]cyclohexyl]- [ACD/Index Name]
N-Benzyl-1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]cyclohexanamin [German] [ACD/IUPAC Name]
N-Benzyl-1-[1-(2-methylphenyl)-1H-tetrazol-5-yl]cyclohexanamine [ACD/IUPAC Name]
N-Benzyl-1-[1-(2-méthylphényl)-1H-tétrazol-5-yl]cyclohexanamine [French] [ACD/IUPAC Name]
Benzyl-[1-(1-o-tolyl-1H-tetrazol-5-yl)-cyclohexyl]-amine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 105.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 270.96
ACD/KOC (pH 5.5): 1392.90
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 815.20
ACD/KOC (pH 7.4): 4190.59
Polar Surface Area: 56 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 290.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-010  (Modified Grain method)
    Subcooled liquid VP: 7.62E-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):  33.33
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.466 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -11.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7348
   Biowin2 (Non-Linear Model)     :   0.4595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1908  (months      )
   Biowin4 (Primary Survey Model) :   3.1726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0623
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9407
 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):  1.02E-005 Pa (7.62E-008 mm Hg)
  Log Koa (Koawin est  ): 15.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1052 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.985E+006
      Log Koc:  6.475 

 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 = 2.269 (BCF = 185.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+010  hours   (5.07E+008 days)
    Half-Life from Model Lake : 1.327E+011  hours   (5.53E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       7.05e-006       2.91         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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