ChemSpider 2D Image | 3-{4-[(1E)-3-Butyl-3-methyl-1-triazen-1-yl]phenyl}propanehydrazide | C14H23N5O

3-{4-[(1E)-3-Butyl-3-methyl-1-triazen-1-yl]phenyl}propanehydrazide

  • Molecular FormulaC14H23N5O
  • Average mass277.365 Da
  • Monoisotopic mass277.190247 Da
  • ChemSpider ID226231

  • Double-bond stereo - Double-bond stereo

More details:

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

3-{4-[(1E)-3-Butyl-3-methyl-1-triazen-1-yl]phenyl}propanehydrazide [ACD/IUPAC Name]
3-{4-[(1E)-3-Butyl-3-méthyl-1-triazén-1-yl]phényl}propanehydrazide [French] [ACD/IUPAC Name]
3-{4-[(1E)-3-Butyl-3-methyl-1-triazen-1-yl]phenyl}propanhydrazid [German] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[(1E)-3-butyl-3-methyl-1-triazen-1-yl]-, hydrazide [ACD/Index Name]
(S)-Carbidopa
3-(4-(3-Butyl-3-methyltriaz-1-en-1-yl)phenyl)propanehydrazide
3-[4-(3-BUTYL-3-METHYLTRIAZ-1-EN-1-YL)PHENYL]PROPANEHYDRAZIDE
3-{4-[(1E)-3-BUTYL-3-METHYLTRIAZ-1-EN-1-YL]PHENYL}PROPANEHYDRAZIDE
34153-43-0 [RN]
38821-49-7 [RN]

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

NSC86446 [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: 1.562
Molar Refractivity: 80.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.25
ACD/KOC (pH 5.5): 463.06
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.43
ACD/KOC (pH 7.4): 465.30
Polar Surface Area: 83 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 246.8±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 5.63E-007 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):  108.8
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1563e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.858E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7786
   Biowin2 (Non-Linear Model)     :   0.8162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8097  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3104
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0403
 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):  7.51E-005 Pa (5.63E-007 mm Hg)
  Log Koa (Koawin est  ): 15.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  1.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.591 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6022 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4655
      Log Koc:  3.668 

 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: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.334E+011  hours   (3.473E+010 days)
    Half-Life from Model Lake : 9.092E+012  hours   (3.788E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       6.26e-008       9.65         1000       
   Water     18.4            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 757 hr

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