ChemSpider 2D Image | 1-(4-Methylphenyl)-5-(2-dimethylaminoethenyl)-1H-tetrazole | C12H15N5

1-(4-Methylphenyl)-5-(2-dimethylaminoethenyl)-1H-tetrazole

  • Molecular FormulaC12H15N5
  • Average mass229.281 Da
  • Monoisotopic mass229.132751 Da
  • ChemSpider ID4519210

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N,N-Dimethyl-2-[1-(4-methylphenyl)-1H-tetrazol-5-yl]ethenamin [German] [ACD/IUPAC Name]
(E)-N,N-Dimethyl-2-[1-(4-methylphenyl)-1H-tetrazol-5-yl]ethenamine [ACD/IUPAC Name]
(E)-N,N-Diméthyl-2-[1-(4-méthylphényl)-1H-tétrazol-5-yl]éthénamine [French] [ACD/IUPAC Name]
1-(4-Methylphenyl)-5-(2-dimethylaminoethenyl)-1H-tetrazole
Ethenamine, N,N-dimethyl-2-[1-(4-methylphenyl)-1H-tetrazol-5-yl]-, (E)- [ACD/Index Name]
(E)-N,N-Dimethyl-2-[1-(4-methylphenyl)-1H-tetraazol-5-yl]ethenamine
{(1E)-2-[1-(4-methylphenyl)(1,2,3,4-tetraazol-5-yl)]vinyl}dimethylamine
Ethenamine, N,N-dimethyl-2-[1-(4-methylphenyl)-1H-tetrazol-5-yl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 180.0±30.7 °C
Index of Refraction: 1.602
Molar Refractivity: 69.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 24.18
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.76
ACD/KOC (pH 7.4): 185.47
Polar Surface Area: 47 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 201.9±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-006  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  7.03e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0558e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.614E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4878
   Biowin2 (Non-Linear Model)     :   0.1309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0327
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2985
 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):  0.0116 Pa (8.72E-005 mm Hg)
  Log Koa (Koawin est  ): 11.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000258 
       Octanol/air (Koa) model:  0.0266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00923 
       Mackay model           :  0.0202 
       Octanol/air (Koa) model:  0.68 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7520 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 111.3120 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.202 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.153 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.91E+004
      Log Koc:  4.592 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.82E+008  hours   (2.842E+007 days)
    Half-Life from Model Lake :  7.44E+009  hours   (3.1E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.75e-005       2.2          1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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