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Search term: MF = 'C_{21}H_{16}N_{2}O_{2}'
ChemSpider 2D Image | MFCD00715889 | C21H16N2O2

MFCD00715889

  • Molecular FormulaC21H16N2O2
  • Average mass328.364 Da
  • Monoisotopic mass328.121185 Da
  • ChemSpider ID2069558

More details:

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

1H-Naphtho[2,1-b]pyran-2-carbonitrile, 3-amino-1-(4-methoxyphenyl)- [ACD/Index Name]
3-AMINO-1-(4-METHOXYPHENYL)-1H-BENZO(F)CHROMENE-2-CARBONITRILE
3-Amino-1-(4-methoxyphenyl)-1H-benzo[f]chromen-2-carbonitril [German] [ACD/IUPAC Name]
3-Amino-1-(4-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile [ACD/IUPAC Name]
3-Amino-1-(4-methoxy-phenyl)-1H-benzo[f]chromene-2-carbonitrile
3-Amino-1-(4-méthoxyphényl)-1H-benzo[f]chromène-2-carbonitrile [French] [ACD/IUPAC Name]
MFCD00715889
119825-07-9 [RN]

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

A1689/0072118 [DBID]
BAS 00655255 [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: 563.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.5±30.1 °C
    Index of Refraction: 1.703
    Molar Refractivity: 96.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 660.58
    ACD/KOC (pH 5.5): 3628.95
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 662.29
    ACD/KOC (pH 7.4): 3638.36
    Polar Surface Area: 68 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 65.1±5.0 dyne/cm
    Molar Volume: 249.1±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  179.2
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7033 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.292E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -9.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3705
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2245  (months      )
   Biowin4 (Primary Survey Model) :   3.4378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3035
   Biowin6 (MITI Non-Linear Model):   0.0534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2542
 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):  2.55E-006 Pa (1.91E-008 mm Hg)
  Log Koa (Koawin est  ): 12.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  0.731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.9329 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   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    :  9.78E+004
      Log Koc:  4.990 

 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 = 1.474 (BCF = 29.8)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+008  hours   (8.141E+006 days)
    Half-Life from Model Lake : 2.131E+009  hours   (8.881E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.00183         1.46         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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