ChemSpider 2D Image | XY1400000 | C9H13N3

XY1400000

  • Molecular FormulaC9H13N3
  • Average mass163.220 Da
  • Monoisotopic mass163.110947 Da
  • ChemSpider ID73647
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(4-Methylphenyl)-3,3-dimethyltriazene
(1E)-3,3-Dimethyl-1-(4-methylphenyl)-1-triazen [German] [ACD/IUPAC Name]
(1E)-3,3-Dimethyl-1-(4-methylphenyl)-1-triazene [ACD/IUPAC Name]
(1E)-3,3-Diméthyl-1-(4-méthylphényl)-1-triazène [French] [ACD/IUPAC Name]
1-Triazene, 3,3-dimethyl-1-(4-methylphenyl)-, (1E)- [ACD/Index Name]
3,3-Dimethyl-1-(4-methylphenyl)-1-triazene [ACD/IUPAC Name]
3,3-dimethyl-1-(4-methylphenyl)triaz-1-ene
3,3-Dimethyl-1-p-tolyltriazene
7203-89-6 [RN]
MFCD00216624
More...

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

437212_ALDRICH [DBID]
AI3-50824 [DBID]
CCRIS 1994 [DBID]
Maybridge3_000845 [DBID]
NSC 48821 [DBID]
NSC48821 [DBID]
U 14439 [DBID]
ZINC00136129 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 231.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 93.7±25.4 °C
Index of Refraction: 1.525
Molar Refractivity: 51.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.88
ACD/KOC (pH 5.5): 1297.69
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.90
ACD/KOC (pH 7.4): 1297.91
Polar Surface Area: 28 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 32.7±7.0 dyne/cm
Molar Volume: 166.5±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0468  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  200.2
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5943.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.020E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -4.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.7804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7636  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3017
   Biowin6 (MITI Non-Linear Model):   0.2043
 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):  5.97 Pa (0.0448 mm Hg)
  Log Koa (Koawin est  ): 7.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E-007 
       Octanol/air (Koa) model:  9.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-005 
       Mackay model           :  4.02E-005 
       Octanol/air (Koa) model:  0.000722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6828 E-12 cm3/molecule-sec
      Half-Life =     2.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.5
      Log Koc:  2.368 

 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: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1265  hours   (52.7 days)
    Half-Life from Model Lake : 1.391E+004  hours   (579.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.32  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.34            54.8         1000       
   Water     23.3            360          1000       
   Soil      74              720          1000       
   Sediment  0.355           3.24e+003    0          
     Persistence Time: 520 hr




                    

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