ChemSpider 2D Image | Methyl-[1-methyl-1-(1-p-tolyl-1H-tetrazol-5-yl)-propyl]-amine | C13H19N5

Methyl-[1-methyl-1-(1-p-tolyl-1H-tetrazol-5-yl)-propyl]-amine

  • Molecular FormulaC13H19N5
  • Average mass245.324 Da
  • Monoisotopic mass245.164047 Da
  • ChemSpider ID474393

More details:

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

1H-Tetrazole-5-methanamine, α-ethyl-N,α-dimethyl-1-(4-methylphenyl)- [ACD/Index Name]
Methyl-[1-methyl-1-(1-p-tolyl-1H-tetrazol-5-yl)-propyl]-amine
N-Methyl-2-[1-(4-methylphenyl)-1H-tetrazol-5-yl]-2-butanamin [German] [ACD/IUPAC Name]
N-Methyl-2-[1-(4-methylphenyl)-1H-tetrazol-5-yl]-2-butanamine [ACD/IUPAC Name]
N-Méthyl-2-[1-(4-méthylphényl)-1H-tétrazol-5-yl]-2-butanamine [French] [ACD/IUPAC Name]
methyl{1-methyl-1-[1-(4-methylphenyl)(1,2,3,4-tetraazol-5-yl)]propyl}amine
N-Methyl-2-[1-(4-methylphenyl)-1H-tetraazol-5-yl]-2-butanamine
N-methyl-2-[1-(4-methylphenyl)-1H-tetrazol-5-yl]butan-2-amine

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

A2540/0108076 [DBID]
ChemDiv1_028152 [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: 381.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.4±30.7 °C
Index of Refraction: 1.593
Molar Refractivity: 73.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.92
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 13.39
ACD/KOC (pH 7.4): 202.75
Polar Surface Area: 56 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 216.4±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-006  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  2.073e+004
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.076E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -10.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6553
   Biowin2 (Non-Linear Model)     :   0.3749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2082
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2871
 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):  0.00799 Pa (5.99E-005 mm Hg)
  Log Koa (Koawin est  ): 11.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2569 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.906E+004
      Log Koc:  4.950 

 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 = 0.284 (BCF = 1.923)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.413E+008  hours   (2.672E+007 days)
    Half-Life from Model Lake : 6.996E+009  hours   (2.915E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.77e-005       3.65         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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