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Search term: MF = 'C_{27}H_{36}N_{4}O_{3}'

ChemSpider 2D Image | N'-{(3Z)-1-[(Dibutylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-(2,6-dimethylphenoxy)acetohydrazide | C27H36N4O3

N'-{(3Z)-1-[(Dibutylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-(2,6-dimethylphenoxy)acetohydrazide

  • Molecular FormulaC27H36N4O3
  • Average mass464.600 Da
  • Monoisotopic mass464.278748 Da
  • ChemSpider ID4828601
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetic acid, 2-(2,6-dimethylphenoxy)-, 2-[(3Z)-1-[(dibutylamino)methyl]-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide [ACD/Index Name]
N'-{(3Z)-1-[(Dibutylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-yliden}-2-(2,6-dimethylphenoxy)acetohydrazid [German] [ACD/IUPAC Name]
N'-{(3Z)-1-[(Dibutylamino)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-(2,6-dimethylphenoxy)acetohydrazide [ACD/IUPAC Name]
N'-{(3Z)-1-[(Dibutylamino)méthyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidène}-2-(2,6-diméthylphénoxy)acétohydrazide [French] [ACD/IUPAC Name]
(2,6-Dimethyl-phenoxy)-acetic acid (1-dibutylaminomethyl-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazide
N-({1-[(dibutylamino)methyl]-2-oxobenzo[d]azolin-3-ylidene}azamethyl)-2-(2,6-dimethylphenoxy)acetamide

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

BAS 00795752 [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: 1.576
Molar Refractivity: 135.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 122.12
ACD/KOC (pH 5.5): 484.29
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1727.08
ACD/KOC (pH 7.4): 6849.21
Polar Surface Area: 74 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 409.8±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-015  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.08611
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.307E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9894
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1035
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6269
 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):  3.33E-010 Pa (2.5E-012 mm Hg)
  Log Koa (Koawin est  ): 13.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E+003 
       Octanol/air (Koa) model:  22.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.6952 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 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    :  6.822E+005
      Log Koc:  5.834 

 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 = 3.038 (BCF = 1091)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.607E+007  hours   (2.753E+006 days)
    Half-Life from Model Lake : 7.208E+008  hours   (3.003E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0451          1.38         1000       
   Water     12.6            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  20.8            8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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