ChemSpider 2D Image | N-(2-Cyanophenyl)-2-(9H-xanthen-9-yl)acetamide | C22H16N2O2

N-(2-Cyanophenyl)-2-(9H-xanthen-9-yl)acetamide

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID596271

More details:

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

9H-Xanthene-9-acetamide, N-(2-cyanophenyl)- [ACD/Index Name]
N-(2-Cyanophenyl)-2-(9H-xanthen-9-yl)acetamide [ACD/IUPAC Name]
N-(2-Cyanophényl)-2-(9H-xanthén-9-yl)acétamide [French] [ACD/IUPAC Name]
N-(2-Cyanphenyl)-2-(9H-xanthen-9-yl)acetamid [German] [ACD/IUPAC Name]
311331-32-5 [RN]
AC1LEDIQ
AGN-PC-0JUWPH
CHEMBL1419101
HMS2511F10
MFCD00469511
More...

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

A1153/0053920 [DBID]
AG-205/09091048 [DBID]
EU-0051324 [DBID]
MLS000572526 [DBID]
SMR000194025 [DBID]
ZINC00051049 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 576.7±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.6±28.2 °C
    Index of Refraction: 1.678
    Molar Refractivity: 98.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1706.37
    ACD/KOC (pH 5.5): 7163.35
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1706.36
    ACD/KOC (pH 7.4): 7163.29
    Polar Surface Area: 62 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 64.7±5.0 dyne/cm
    Molar Volume: 260.1±5.0 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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-009 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):  0.07098
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.521E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -11.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2892
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1774  (months      )
   Biowin4 (Primary Survey Model) :   3.5055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2313
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7543
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 15.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  2.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4622 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.249E+005
      Log Koc:  5.097 

 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 = 2.567 (BCF = 369.3)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.11E+010  hours   (8.791E+008 days)
    Half-Life from Model Lake : 2.302E+011  hours   (9.59E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.000201        11.4         1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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