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

    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
    
    
    
    
                        

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