ChemSpider 2D Image | N-(1H-Benzotriazol-1-ylmethyl)-N-methylcyclohexanamine | C14H20N4

N-(1H-Benzotriazol-1-ylmethyl)-N-methylcyclohexanamine

  • Molecular FormulaC14H20N4
  • Average mass244.335 Da
  • Monoisotopic mass244.168793 Da
  • ChemSpider ID3030459

More details:

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

1H-1,2,3-Benzotriazole-1-methanamine, N-cyclohexyl-N-methyl- [ACD/Index Name]
N-(1H-Benzotriazol-1-ylmethyl)-N-methylcyclohexanamin [German] [ACD/IUPAC Name]
N-(1H-Benzotriazol-1-ylmethyl)-N-methylcyclohexanamine [ACD/IUPAC Name]
N-(1H-Benzotriazol-1-ylméthyl)-N-méthylcyclohexanamine [French] [ACD/IUPAC Name]
57684-31-8 [RN]
MFCD00439251
N-(1H-1,2,3-Benzotriazol-1-ylmethyl)-N-methylcyclohexanamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.4±23.2 °C
Index of Refraction: 1.643
Molar Refractivity: 73.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 16.48
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 43.82
ACD/KOC (pH 7.4): 459.84
Polar Surface Area: 34 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 202.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-006  (Modified Grain method)
    Subcooled liquid VP: 4.85E-005 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):  1520
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5208.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.847E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -6.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4260
   Biowin2 (Non-Linear Model)     :   0.0639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0942
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2347
 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):  0.00647 Pa (4.85E-005 mm Hg)
  Log Koa (Koawin est  ): 9.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000464 
       Octanol/air (Koa) model:  0.000867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  0.0649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.3120 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.8E+004
      Log Koc:  4.255 

 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 = 1.312 (BCF = 20.5)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.245E+005  hours   (1.352E+004 days)
    Half-Life from Model Lake : 3.541E+006  hours   (1.475E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.0192          2.31         1000       
   Water     16.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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