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Search term: MF = 'C_{14}H_{16}N_{4}'
ChemSpider 2D Image | simtrazene | C14H16N4

simtrazene

  • Molecular FormulaC14H16N4
  • Average mass240.304 Da
  • Monoisotopic mass240.137497 Da
  • ChemSpider ID4512954

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1,4-Dimethyl-1,4-diphenyl-2-tetraazen [German] [ACD/IUPAC Name]
(2E)-1,4-Dimethyl-1,4-diphenyl-2-tetraazene [ACD/IUPAC Name]
(2E)-1,4-Diméthyl-1,4-diphényl-2-tétraazène [French] [ACD/IUPAC Name]
1,4-Dimethyl-1,4-diphenyl-2-tetrazene
2-Tetrazene, 1,4-dimethyl-1,4-diphenyl- [ACD/Index Name]
2-Tetrazene, 1,4-dimethyl-1,4-diphenyl-, (2E)- [ACD/Index Name]
5579-27-1 [RN]
Centrazene
HSD1XP51CR
simtrazene [INN]
More...

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

1658 [DBID]
CL 26193 [DBID]
AI3-50771 [DBID]
AIDS159964 [DBID]
AIDS-159964 [DBID]
NCIOpen2_004676 [DBID]
NSC 83799 [DBID]
NSC 86491 [DBID]
NSC83799 [DBID]
NSC86491 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 332.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 154.8±23.2 °C
Index of Refraction: 1.571
Molar Refractivity: 75.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 583.64
ACD/KOC (pH 5.5): 3315.01
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 588.92
ACD/KOC (pH 7.4): 3344.98
Polar Surface Area: 31 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 230.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000274 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):  1.561
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.9606
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0802
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1590
 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):  0.0365 Pa (0.000274 mm Hg)
  Log Koa (Koawin est  ): 10.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-005 
       Octanol/air (Koa) model:  0.00507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00296 
       Mackay model           :  0.00653 
       Octanol/air (Koa) model:  0.289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3626 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1714
      Log Koc:  3.234 

 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 = 3.118 (BCF = 1311)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8405  hours   (350.2 days)
    Half-Life from Model Lake : 9.183E+004  hours   (3826 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.72  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       0.195           9.38         1000       
   Water     10.9            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  22.9            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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