ChemSpider 2D Image | 4-[(3,5-Dimethyl-phenylamino)-methyl]-6-hydroxy-7-phenyl-chromen-2-one | C24H21NO3

4-[(3,5-Dimethyl-phenylamino)-methyl]-6-hydroxy-7-phenyl-chromen-2-one

  • Molecular FormulaC24H21NO3
  • Average mass371.428 Da
  • Monoisotopic mass371.152130 Da
  • ChemSpider ID2706426

More details:

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

2H-1-Benzopyran-2-one, 4-[[(3,5-dimethylphenyl)amino]methyl]-6-hydroxy-7-phenyl- [ACD/Index Name]
2H-1-benzopyran-4-methanaminium, N-(3,5-dimethylphenyl)-6-hydroxy-2-oxo-7-phenyl-, inner salt
4-[(3,5-Dimethyl-phenylamino)-methyl]-6-hydroxy-7-phenyl-chromen-2-one
4-{[(3,5-Dimethylphenyl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-{[(3,5-Dimethylphenyl)amino]methyl}-6-hydroxy-7-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
4-{[(3,5-Diméthylphényl)amino]méthyl}-6-hydroxy-7-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-[[(3,5-dimethylphenyl)azaniumyl]methyl]-2-oxo-7-phenylchromen-6-olate
4-{[(3,5-dimethylphenyl)amino]methyl}-6-hydroxy-7-phenylchromen-2-one
4-{[(3,5-dimethylphenyl)ammonio]methyl}-2-oxo-7-phenyl-2H-chromen-6-olate
877796-40-2 [RN]

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

MLS000331038 [DBID]
SMR000221080 [DBID]
ZINC05516400 [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: 618.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 327.6±31.5 °C
    Index of Refraction: 1.663
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2063.30
    ACD/KOC (pH 5.5): 8037.68
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2159.75
    ACD/KOC (pH 7.4): 8413.42
    Polar Surface Area: 59 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 296.3±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-013  (Modified Grain method)
    Subcooled liquid VP: 3.84E-011 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):  0.597
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55018 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -12.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8644
   Biowin2 (Non-Linear Model)     :   0.9774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0781
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7164
 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):  5.12E-009 Pa (3.84E-011 mm Hg)
  Log Koa (Koawin est  ): 17.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  586 
       Octanol/air (Koa) model:  1.7E+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 = 239.5132 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.862E+005
      Log Koc:  5.587 

 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 = 3.327 (BCF = 2121)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.878E+011  hours   (7.823E+009 days)
    Half-Life from Model Lake : 2.048E+012  hours   (8.534E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.0012          0.7          1000       
   Water     7.09            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  26.4            8.1e+003     0          
     Persistence Time: 2.37e+003 hr

    Click to predict properties on the Chemicalize site


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