ChemSpider 2D Image | 2-[(Heptylamino)methylene]-5-phenyl-1,3-cyclohexanedione | C20H27NO2

2-[(Heptylamino)methylene]-5-phenyl-1,3-cyclohexanedione

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID2806695
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Cyclohexanedione, 2-[(heptylamino)methylene]-5-phenyl- [ACD/Index Name]
2-[(Heptylamino)methylen]-5-phenyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-[(Heptylamino)methylene]-5-phenyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-[(Heptylamino)méthylène]-5-phényl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-((heptylamino)methylene)-5-phenylcyclohexane-1,3-dione
2-[(heptylamino)methylidene]-5-phenylcyclohexane-1,3-dione
297160-37-3 [RN]
AC1MT3XJ
AGN-PC-0KWMSN
AKOS001633848
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11841186 [DBID]
MLS000705952 [DBID]
SMR000227184 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 469.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 149.3±28.9 °C
    Index of Refraction: 1.569
    Molar Refractivity: 94.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3166.21
    ACD/KOC (pH 5.5): 11126.75
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3189.41
    ACD/KOC (pH 7.4): 11208.28
    Polar Surface Area: 46 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 288.7±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) =  3.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  442.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  170.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.29E-008  (Modified Grain method)
        Subcooled liquid VP: 7.4E-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):  54.09
           log Kow used: 3.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6285 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 :   1.35E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.746E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.85  (KowWin est)
      Log Kaw used:  -10.258  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.108
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0570
       Biowin2 (Non-Linear Model)     :   0.9517
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7315  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5998  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4223
       Biowin6 (MITI Non-Linear Model):   0.2351
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6657
     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):  9.87E-005 Pa (7.4E-007 mm Hg)
      Log Koa (Koawin est  ): 14.108
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0304 
           Octanol/air (Koa) model:  31.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.523 
           Mackay model           :  0.709 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 136.8009 E-12 cm3/molecule-sec
          Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.938 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7002
          Log Koc:  3.845 
    
     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 = 2.262 (BCF = 182.8)
           log Kow used: 3.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.678E+008  hours   (3.199E+007 days)
        Half-Life from Model Lake : 8.376E+009  hours   (3.49E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              23.72  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.45  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       2.37e-005       1.85         1000       
       Water     11.1            900          1000       
       Soil      87              1.8e+003     1000       
       Sediment  1.85            8.1e+003     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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