ChemSpider 2D Image | (6Z)-6-{[(3-{[(E)-(6-Oxo-2,4-cyclohexadien-1-ylidene)methyl]amino}propyl)amino]methylene}-2,4-cyclohexadien-1-one | C17H18N2O2

(6Z)-6-{[(3-{[(E)-(6-Oxo-2,4-cyclohexadien-1-ylidene)methyl]amino}propyl)amino]methylene}-2,4-cyclohexadien-1-one

  • Molecular FormulaC17H18N2O2
  • Average mass282.337 Da
  • Monoisotopic mass282.136841 Da
  • ChemSpider ID4576549
  • Double-bond stereo - Double-bond stereo


More details:






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

(6Z)-6-{[(3-{[(E)-(6-Oxo-2,4-cyclohexadien-1-yliden)methyl]amino}propyl)amino]methylen}-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(6Z)-6-{[(3-{[(E)-(6-Oxo-2,4-cyclohexadien-1-ylidene)methyl]amino}propyl)amino]methylene}-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
(6Z)-6-{[(3-{[(E)-(6-Oxo-2,4-cyclohexadién-1-ylidène)méthyl]amino}propyl)amino]méthylène}-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one, 6-[[[3-[[(E)-(6-oxo-2,4-cyclohexadien-1-ylidene)methyl]amino]propyl]amino]methylene]-, (6Z)- [ACD/Index Name]
(6Z)-6-({[3-({[(1E)-6-OXOCYCLOHEXA-2,4-DIEN-1-YLIDENE]METHYL}AMINO)PROPYL]AMINO}METHYLIDENE)CYCLOHEXA-2,4-DIEN-1-ONE
1,3-Bis(o-hydroxybenzylideneamino)propane
120-70-7 [RN]
Disalicylal propylene diamine
Disalicylicenepropanediamine
DSPD
More...

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

AI3-62129 [DBID]
NSC 166332 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 510.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 191.7±30.3 °C
Index of Refraction: 1.709
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.69
ACD/KOC (pH 5.5): 87.59
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.84
ACD/KOC (pH 7.4): 91.21
Polar Surface Area: 58 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 71.5±3.0 dyne/cm
Molar Volume: 219.1±3.0 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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  3.46e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16062 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.844E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -13.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9344
   Biowin2 (Non-Linear Model)     :   0.5777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3844
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2504
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 14.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  87.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.7871 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.970000 E-17 cm3/molecule-sec
      Half-Life =     0.582 Days (at 7E11 mol/cm3)
      Half-Life =     13.961 Hrs
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1237
      Log Koc:  3.092 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.435E+012  hours   (1.015E+011 days)
    Half-Life from Model Lake : 2.656E+013  hours   (1.107E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.02e-008       1.01         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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