ChemSpider 2D Image | N-(2-Heptanyl)-9H-xanthene-9-carboxamide | C21H25NO2

N-(2-Heptanyl)-9H-xanthene-9-carboxamide

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID4228552

More details:

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

9H-Xanthene-9-carboxamide, N-(1-methylhexyl)- [ACD/Index Name]
N-(2-Heptanyl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(2-Heptanyl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(2-Heptanyl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
438457-27-3 [RN]
AC1NMHH8
AGN-PC-0K8SOB
AKOS001698992
AKOS022005232
CCG-116003
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13034445 [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: 488.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.3±28.7 °C
    Index of Refraction: 1.560
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6804.61
    ACD/KOC (pH 5.5): 19280.22
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6804.61
    ACD/KOC (pH 7.4): 19280.22
    Polar Surface Area: 38 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 296.6±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  0.007556
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.477E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -8.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0987
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8642  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2756
   Biowin6 (MITI Non-Linear Model):   0.1516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9373
 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):  1.17E-005 Pa (8.78E-008 mm Hg)
  Log Koa (Koawin est  ): 14.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  44.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3031 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.138E+005
      Log Koc:  5.911 

 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 = 3.775 (BCF = 5953)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+007  hours   (5.043E+005 days)
    Half-Life from Model Lake :  1.32E+008  hours   (5.501E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0052          7.48         1000       
   Water     4               900          1000       
   Soil      51.7            1.8e+003     1000       
   Sediment  44.3            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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