ChemSpider 2D Image | 1,3-diethyltriazene | C4H11N3

1,3-diethyltriazene

  • Molecular FormulaC4H11N3
  • Average mass101.150 Da
  • Monoisotopic mass101.095299 Da
  • ChemSpider ID83389

More details:

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

(1E)-1,3-Diethyl-1-triazen [German] [ACD/IUPAC Name]
(1E)-1,3-Diethyl-1-triazene [ACD/IUPAC Name]
(1E)-1,3-Diéthyl-1-triazène [French] [ACD/IUPAC Name]
1,3-diethyltriaz-1-ene
1,3-diethyltriazene
1-triazene, 1,3-diethyl-
1-Triazene, 1,3-diethyl-, (1E)- [ACD/Index Name]
63980-20-1 [RN]
1,3-Diethyl-1-triazene
1,3-Diethyltriazine
More...

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

I93E81I3BD [DBID]
BRN 5859981 [DBID]
CCRIS 6591 [DBID]
UNII:I93E81I3BD [DBID]
UNII-I93E81I3BD [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 109.1±23.0 °C at 760 mmHg
Vapour Pressure: 25.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±3.0 kJ/mol
Flash Point: 19.8±22.6 °C
Index of Refraction: 1.459
Molar Refractivity: 29.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 9.36
ACD/KOC (pH 5.5): 153.22
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.11
ACD/KOC (pH 7.4): 231.07
Polar Surface Area: 37 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 29.2±7.0 dyne/cm
Molar Volume: 108.8±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.786  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2474
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5598e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.228E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -4.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5109
   Biowin6 (MITI Non-Linear Model):   0.6232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  95.3 Pa (0.715 mm Hg)
  Log Koa (Koawin est  ): 6.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E-008 
       Octanol/air (Koa) model:  3.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.52E-006 
       Octanol/air (Koa) model:  2.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.9548 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.83E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.37
      Log Koc:  1.287 

 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 = 0.807 (BCF = 6.408)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      345.4  hours   (14.39 days)
    Half-Life from Model Lake :       3852  hours   (160.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.405           3.52         1000       
   Water     32.4            360          1000       
   Soil      67.1            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 411 hr

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