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Search term: MF = 'C_{18}H_{19}N_{5}O_{3}'
ChemSpider 2D Image | MFCD03667386 | C18H19N5O3

MFCD03667386

  • Molecular FormulaC18H19N5O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5264287

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-1,2,3-Benzotriazole-1-propanoic acid, 2-[(1E)-(3,4-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
3-(1H-Benzotriazol-1-yl)-N'-[(E)-(3,4-dimethoxyphenyl)methylen]propanhydrazid [German] [ACD/IUPAC Name]
3-(1H-Benzotriazol-1-yl)-N'-[(E)-(3,4-dimethoxyphenyl)methylene]propanehydrazide [ACD/IUPAC Name]
3-(1H-Benzotriazol-1-yl)-N'-[(E)-(3,4-diméthoxyphényl)méthylène]propanehydrazide [French] [ACD/IUPAC Name]
326002-01-1 [RN]
MFCD03667386
(E)-3-(1H-benzo[d][1,2,3]triazol-1-yl)-N'-(3,4-dimethoxybenzylidene)propanehydrazide
3-(1H-1,2,3-BENZOTRIAZOL-1-YL)-N'-(3,4-DIMETHOXYBENZYLIDENE)PROPANOHYDRAZIDE
3-(1H-Benzo[d][1,2,3]triazol-1-yl)-N'-(3,4-dimethoxybenzylidene)propanehydrazide
3-(1H-benzotriazol-1-yl)-N'-[(E)-(3,4-dimethoxyphenyl)methylidene]propanehydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-009 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):  439.5
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.252E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -13.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8431
   Biowin2 (Non-Linear Model)     :   0.9232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1987
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4500
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7340 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.917E+005
      Log Koc:  5.283 

 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 = 0.318 (BCF = 2.078)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.307E+012  hours   (9.614E+010 days)
    Half-Life from Model Lake : 2.517E+013  hours   (1.049E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.46e-006       4.37         1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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