ChemSpider 2D Image | N-(1-Phenylethyl)-9H-xanthene-9-carboxamide | C22H19NO2

N-(1-Phenylethyl)-9H-xanthene-9-carboxamide

  • Molecular FormulaC22H19NO2
  • Average mass329.392 Da
  • Monoisotopic mass329.141571 Da
  • ChemSpider ID2137800

More details:

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

9H-Xanthene-9-carboxamide, N-(1-phenylethyl)- [ACD/Index Name]
N-(1-Phenylethyl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(1-Phenylethyl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(1-Phényléthyl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
346725-87-9 [RN]
9H-Xanthene-9-carboxylic acid (1-phenyl-ethyl)-amide
AC1MEWXY
AGN-PC-0JVRVE
AKOS000644543
MFCD01339397
More...

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

AK-968/11841776 [DBID]
BAS 01130604 [DBID]
EU-0038105 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 531.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.0±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 97.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2170.68
    ACD/KOC (pH 5.5): 8510.04
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2170.68
    ACD/KOC (pH 7.4): 8510.04
    Polar Surface Area: 38 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 275.1±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.03029
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.576E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -10.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1155
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1418
   Biowin6 (MITI Non-Linear Model):   0.0648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7040
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5444 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.566E+006
      Log Koc:  6.195 

 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 = 3.199 (BCF = 1581)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.251E+008  hours   (2.604E+007 days)
    Half-Life from Model Lake : 6.819E+009  hours   (2.841E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.000669        8.14         1000       
   Water     7.85            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  20.4            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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