ChemSpider 2D Image | N-(6-Methyl-2-heptanyl)-9H-xanthene-9-carboxamide | C22H27NO2

N-(6-Methyl-2-heptanyl)-9H-xanthene-9-carboxamide

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID2187726

More details:






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

9H-Xanthene-9-carboxamide, N-(1,5-dimethylhexyl)- [ACD/Index Name]
N-(6-Methyl-2-heptanyl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(6-Methyl-2-heptanyl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(6-Méthyl-2-heptanyl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
431993-36-1 [RN]
9H-Xanthene-9-carboxylic acid (1,5-dimethyl-hexyl)-amide
MFCD03405509
N-(1,5-dimethylhexyl)-9H-xanthene-9-carboxamide
N-(6-methylheptan-2-yl)-9H-xanthene-9-carboxamide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 494.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.8±28.7 °C
    Index of Refraction: 1.555
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5190.36
    ACD/KOC (pH 5.5): 15882.95
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5190.37
    ACD/KOC (pH 7.4): 15882.95
    Polar Surface Area: 38 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 313.5±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) =  6.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  484.57  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.28E-010  (Modified Grain method)
        Subcooled liquid VP: 6.72E-008 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):  0.002742
           log Kow used: 6.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.024085 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.15E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.341E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.23  (KowWin est)
      Log Kaw used:  -8.328  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.558
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9836
       Biowin2 (Non-Linear Model)     :   0.9766
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2662  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5749  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1342
       Biowin6 (MITI Non-Linear Model):   0.0668
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8910
     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):  8.96E-006 Pa (6.72E-008 mm Hg)
      Log Koa (Koawin est  ): 14.558
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.335 
           Octanol/air (Koa) model:  88.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.924 
           Mackay model           :  0.964 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  35.7077 E-12 cm3/molecule-sec
          Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.595 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.258E+006
          Log Koc:  6.100 
    
     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 = 4.096 (BCF = 1.248e+004)
           log Kow used: 6.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.353E+006  hours   (3.897E+005 days)
        Half-Life from Model Lake :  1.02E+008  hours   (4.251E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.92  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.15  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       0.00749         7.19         1000       
       Water     2.69            900          1000       
       Soil      44.7            1.8e+003     1000       
       Sediment  52.6            8.1e+003     0          
         Persistence Time: 3.53e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement