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ChemSpider 2D Image | triazene | H3N3

triazene

  • Molecular FormulaH3N3
  • Average mass45.044 Da
  • Monoisotopic mass45.032696 Da
  • ChemSpider ID102956

More details:






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

15056-34-5 [RN]
1-Triazen [German] [ACD/IUPAC Name]
1-Triazene [ACD/Index Name] [ACD/IUPAC Name]
1-Triazène [French] [ACD/IUPAC Name]
1-Triazene (9CI)
H68LD449DN
Triaz-1-ene
triazene
(Z)-triazene
triazen
More...

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

CHEBI:35468 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.552
Molar Refractivity: 9.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 62 Å2
Polarizability: 3.7±0.5 10-24cm3
Surface Tension: 81.1±7.0 dyne/cm
Molar Volume: 29.5±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-011  (Modified Grain method)
    Subcooled liquid VP: 8.67E-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):  1.428e+005
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.030E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -5.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7261
   Biowin2 (Non-Linear Model)     :   0.9144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0996  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5781
   Biowin6 (MITI Non-Linear Model):   0.7730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.16E-006 Pa (8.67E-009 mm Hg)
  Log Koa (Koawin est  ): 5.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6 
       Octanol/air (Koa) model:  2.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  2.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.228
      Log Koc:  0.348 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1946  hours   (81.08 days)
    Half-Life from Model Lake : 2.128E+004  hours   (886.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.78            1e+005       1000       
   Water     39.6            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 526 hr




                    

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