ChemSpider 2D Image | 1-Triazene, 3-acetyl-3-methyl-1-(4-methylphenyl)- | C10H13N3O

1-Triazene, 3-acetyl-3-methyl-1-(4-methylphenyl)-

  • Molecular FormulaC10H13N3O
  • Average mass191.230 Da
  • Monoisotopic mass191.105865 Da
  • ChemSpider ID95053

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(2E)-1-Methyl-3-(4-methylphenyl)-2-triazen-1-yl]ethanon [German] [ACD/IUPAC Name]
1-[(2E)-1-Methyl-3-(4-methylphenyl)-2-triazen-1-yl]ethanone [ACD/IUPAC Name]
1-[(2E)-1-Méthyl-3-(4-méthylphényl)-2-triazén-1-yl]éthanone [French] [ACD/IUPAC Name]
1-Triazene, 3-acetyl-3-methyl-1-(4-methylphenyl)-
Ethanone, 1-[(2E)-1-methyl-3-(4-methylphenyl)-2-triazen-1-yl]- [ACD/Index Name]
1-(4-TOLYL)-3-ACETYL-3-METHYLTRIAZ-1-ENE
1-(4-tolyl)-3-acetyl-3-methyltriazene
1-(p-Tolyl)-3-acetyl-3-methyltriazene
66975-11-9 [RN]
68186-64-1 [RN]

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

NSC208827 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 279.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 123.1±25.4 °C
Index of Refraction: 1.540
Molar Refractivity: 56.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 99.73
ACD/KOC (pH 5.5): 938.38
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.73
ACD/KOC (pH 7.4): 938.38
Polar Surface Area: 45 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 36.5±7.0 dyne/cm
Molar Volume: 179.9±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) =  3.18
    Log Kow (Exper. database match) =  3.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000264  (Modified Grain method)
    Subcooled liquid VP: 0.000819 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):  84.52
       log Kow used: 3.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3982.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.859E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (exp database)
  Log Kaw used:  -7.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.7048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2184
   Biowin6 (MITI Non-Linear Model):   0.1026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0766
 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):  0.109 Pa (0.000819 mm Hg)
  Log Koa (Koawin est  ): 10.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-005 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000991 
       Mackay model           :  0.00219 
       Octanol/air (Koa) model:  0.483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8128 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.4
      Log Koc:  2.166 

 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: 3.23 (expkow database)

 Volatilization from Water:
    Henry LC:  8.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.264E+005  hours   (3.86E+004 days)
    Half-Life from Model Lake : 1.011E+007  hours   (4.211E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0065          14.4         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.469           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement