ChemSpider 2D Image | 1-Phenyl-3,3-diethyltriazene | C10H15N3

1-Phenyl-3,3-diethyltriazene

  • Molecular FormulaC10H15N3
  • Average mass177.246 Da
  • Monoisotopic mass177.126602 Da
  • ChemSpider ID74961
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Phenyl-3,3-diethyltriazene
(1E)-3,3-Diethyl-1-phenyl-1-triazen [German] [ACD/IUPAC Name]
(1E)-3,3-Diethyl-1-phenyl-1-triazene [ACD/IUPAC Name]
(1E)-3,3-Diéthyl-1-phényl-1-triazène [French] [ACD/IUPAC Name]
13056-98-9 [RN]
1-Triazene, 3,3-diethyl-1-phenyl-, (1E)- [ACD/Index Name]
Diethylaminoazobenzene
0-16-00-00687 [Beilstein]
1-(3-phenyl)-3,3-diethyltriazene
1-Fenyl-3, 3-diethyltriazen
More...

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

BRN 1841610 [DBID]
NSC 136059 [DBID]
NSC136059 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 241.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 99.8±22.6 °C
Index of Refraction: 1.520
Molar Refractivity: 55.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.72
ACD/KOC (pH 5.5): 2022.99
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 291.81
ACD/KOC (pH 7.4): 2023.60
Polar Surface Area: 28 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 34.4±7.0 dyne/cm
Molar Volume: 183.5±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0183  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  73.06
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1824.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.842E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -4.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7913
   Biowin2 (Non-Linear Model)     :   0.9081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8295  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3256
   Biowin6 (MITI Non-Linear Model):   0.2511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4700
 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):  2.43 Pa (0.0182 mm Hg)
  Log Koa (Koawin est  ): 7.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  1.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.47E-005 
       Mackay model           :  9.89E-005 
       Octanol/air (Koa) model:  0.00122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4796 E-12 cm3/molecule-sec
      Half-Life =     0.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  538.4
      Log Koc:  2.731 

 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 = 1.000 (BCF = 10)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      825.3  hours   (34.39 days)
    Half-Life from Model Lake :       9115  hours   (379.8 days)

 Removal In Wastewater Treatment:
    Total removal:              10.62  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             13.9         1000       
   Water     24.1            360          1000       
   Soil      74              720          1000       
   Sediment  0.84            3.24e+003    0          
     Persistence Time: 481 hr




                    

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