ChemSpider 2D Image | 1,1-Bis[1-(4-methylphenyl)-1H-tetrazol-5-yl]methanimine | C17H15N9

1,1-Bis[1-(4-methylphenyl)-1H-tetrazol-5-yl]methanimine

  • Molecular FormulaC17H15N9
  • Average mass345.361 Da
  • Monoisotopic mass345.145050 Da
  • ChemSpider ID2160598

More details:






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

1,1-Bis[1-(4-methylphenyl)-1H-tetrazol-5-yl]methanimin [German] [ACD/IUPAC Name]
1,1-Bis[1-(4-methylphenyl)-1H-tetrazol-5-yl]methanimine [ACD/IUPAC Name]
1,1-Bis[1-(4-méthylphényl)-1H-tétrazol-5-yl]méthanimine [French] [ACD/IUPAC Name]
1H-Tetrazole-5-methanimine, 1-(4-methylphenyl)-α-[1-(4-methylphenyl)-1H-tetrazol-5-yl]- [ACD/Index Name]
131929-17-4 [RN]
AC1MEZ29
AGN-PC-0KMEU8
AKOS003623207
bis[1-(4-methylphenyl)-1H-tetraazol-5-yl]methanimine
bis[1-(4-methylphenyl)tetrazol-5-yl]methanimine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/33696041 [DBID]
BIM-0004140.P001 [DBID]
CBMicro_004066 [DBID]
ZINC04183922 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 565.9±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.1±30.9 °C
Index of Refraction: 1.770
Molar Refractivity: 98.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.40
ACD/KOC (pH 5.5): 279.88
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.40
ACD/KOC (pH 7.4): 279.89
Polar Surface Area: 111 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 237.0±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-011  (Modified Grain method)
    Subcooled liquid VP: 3.19E-009 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):  265.1
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.446E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -15.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6925
   Biowin2 (Non-Linear Model)     :   0.3227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1667
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  4.25E-007 Pa (3.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05 
       Octanol/air (Koa) model:  2.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0174 E-12 cm3/molecule-sec
      Half-Life =     1.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.185E+007
      Log Koc:  7.340 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.651E+014  hours   (1.521E+013 days)
    Half-Life from Model Lake : 3.983E+015  hours   (1.66E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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-008       28.5         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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