ChemSpider 2D Image | 1-(4-carbamoylphenyl)-3,3-dimethyltriazene-1-oxide | C9H12N4O2

1-(4-carbamoylphenyl)-3,3-dimethyltriazene-1-oxide

  • Molecular FormulaC9H12N4O2
  • Average mass208.217 Da
  • Monoisotopic mass208.096024 Da
  • ChemSpider ID7851267

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-carbamoylphenyl)-3,3-dimethyltriazene-1-oxide
4-[(1Z)-3,3-Dimethyl-1-oxido-1λ5-1-triazen-1-yl]benzamid [German] [ACD/IUPAC Name]
4-[(1Z)-3,3-Dimethyl-1-oxido-1λ5-1-triazen-1-yl]benzamide [ACD/IUPAC Name]
4-[(1Z)-3,3-Diméthyl-1-oxydo-1λ5-1-triazén-1-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(1Z)-3,3-dimethyl-1-oxido-1-triazen-1-yl]- [ACD/Index Name]
1-(4-CARBAMOYLPHENYL)-3,3-DIMETHYLTRIAZ-1-ENE-1-OXIDE
142059-34-5 [RN]
Cpdimto

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

Density: 1.3±0.1 g/cm3
Boiling Point: 378.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.4±28.4 °C
Index of Refraction: 1.590
Molar Refractivity: 55.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
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: 87 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 164.9±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) =  -3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 2.41E-012 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):  1e+006
       log Kow used: -3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2397e+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 :   2.30E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.028E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.85  (KowWin est)
  Log Kaw used:  -21.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8581
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2407
   Biowin6 (MITI Non-Linear Model):   0.1354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7104
 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):  3.21E-010 Pa (2.41E-012 mm Hg)
  Log Koa (Koawin est  ): 17.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E+003 
       Octanol/air (Koa) model:  3.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9096 E-12 cm3/molecule-sec
      Half-Life =     2.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.29
      Log Koc:  1.871 

 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: -3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.682E+019  hours   (1.534E+018 days)
    Half-Life from Model Lake : 4.017E+020  hours   (1.674E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.92e-010       52.3         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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