ChemSpider 2D Image | 2-Amino-4-(9-anthryl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C26H22N2O2

2-Amino-4-(9-anthryl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

  • Molecular FormulaC26H22N2O2
  • Average mass394.465 Da
  • Monoisotopic mass394.168121 Da
  • ChemSpider ID2138662

More details:

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

2-Amino-4-(9-anthryl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(9-anthryl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(9-anthryl)-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 2-amino-4-(9-anthracenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo- [ACD/Index Name]
(4S)-2-amino-4-anthracen-9-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
2-amino-4-(9-anthryl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile
2-amino-4-(anthracen-9-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
2-Amino-4-anthracen-9-yl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
2-amino-4-anthracen-9-yl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
303136-35-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11663545 [DBID]
BAS 00673968 [DBID]
BIM-0028888.P001 [DBID]
CBMicro_028922 [DBID]
ChemDiv1_001203 [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: 682.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.4±31.5 °C
    Index of Refraction: 1.705
    Molar Refractivity: 117.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4274.15
    ACD/KOC (pH 5.5): 13797.93
    ACD/LogD (pH 7.4): 5.08
    ACD/BCF (pH 7.4): 4299.59
    ACD/KOC (pH 7.4): 13880.06
    Polar Surface Area: 76 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 63.5±5.0 dyne/cm
    Molar Volume: 302.7±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.62E-010 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):  0.01026
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -13.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5106
   Biowin2 (Non-Linear Model)     :   0.1892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8006  (months      )
   Biowin4 (Primary Survey Model) :   2.8608  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3233
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4277
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 17.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  2.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8346 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.872E+005
      Log Koc:  5.458 

 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 = 3.028 (BCF = 1066)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.994E+011  hours   (2.498E+010 days)
    Half-Life from Model Lake : 6.539E+012  hours   (2.725E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       7.47e-005       3.57         1000       
   Water     6.74            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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