ChemSpider 2D Image | 3-[(1E)-3,3-Dimethyl-1-triazen-1-yl]-N-ethyl-4-methylbenzamide | C12H18N4O

3-[(1E)-3,3-Dimethyl-1-triazen-1-yl]-N-ethyl-4-methylbenzamide

  • Molecular FormulaC12H18N4O
  • Average mass234.298 Da
  • Monoisotopic mass234.148056 Da
  • ChemSpider ID331876

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(1E)-3,3-Dimethyl-1-triazen-1-yl]-N-ethyl-4-methylbenzamid [German] [ACD/IUPAC Name]
3-[(1E)-3,3-Dimethyl-1-triazen-1-yl]-N-ethyl-4-methylbenzamide [ACD/IUPAC Name]
3-[(1E)-3,3-Diméthyl-1-triazén-1-yl]-N-éthyl-4-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[(1E)-3,3-dimethyl-1-triazen-1-yl]-N-ethyl-4-methyl- [ACD/Index Name]
3-(3,3-Dimethyl-1-triazenyl)-N-ethyl-4-methylbenzamide
3-(3,3-Dimethyltriazeno)-N-ethyl-p-toluamide
76765-30-5 [RN]
Benzamide, 3-(3,3-dimethyl-1-triazenyl)-N-ethyl-4-methyl- (9CI)
p-Toluamide, 3-(3,3-dimethyltriazeno)-N-ethyl-

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

AIDS140192 [DBID]
AIDS-140192 [DBID]
NCI60_017934 [DBID]
NSC651340 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.547
Molar Refractivity: 68.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.17
ACD/KOC (pH 5.5): 506.73
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.17
ACD/KOC (pH 7.4): 506.74
Polar Surface Area: 57 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 216.0±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-005 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):  156.8
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -10.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9008
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2585
   Biowin6 (MITI Non-Linear Model):   0.1000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6026
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 13.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  3.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0011 E-12 cm3/molecule-sec
      Half-Life =     0.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.9
      Log Koc:  2.299 

 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: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+009  hours   (5.259E+007 days)
    Half-Life from Model Lake : 1.377E+010  hours   (5.737E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       6.17e-006       18.3         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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