ChemSpider 2D Image | 3-(4-amino-2-methoxyphenyl)chromen-2-one | C16H13NO3

3-(4-amino-2-methoxyphenyl)chromen-2-one

  • Molecular FormulaC16H13NO3
  • Average mass267.279 Da
  • Monoisotopic mass267.089539 Da
  • ChemSpider ID643450

More details:

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

2H-1-Benzopyran-2-one, 3-(4-amino-2-methoxyphenyl)- [ACD/Index Name]
3-(4-Amino-2-methoxyphenyl)-2H-1-benzopyran-2-one
3-(4-Amino-2-methoxyphenyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(4-Amino-2-methoxyphenyl)-2H-chromen-2-one [ACD/IUPAC Name]
3-(4-Amino-2-méthoxyphényl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-(4-amino-2-methoxyphenyl)chromen-2-one
335206-96-7 [RN]
3-(4-Amino-2-methoxy-phenyl)-chromen-2-one

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

BAS 02567080 [DBID]
MFCD02258023 [DBID]
ZINC00157140 [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: 512.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 269.4±26.4 °C
    Index of Refraction: 1.652
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.47
    ACD/KOC (pH 5.5): 1089.87
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.40
    ACD/KOC (pH 7.4): 1124.30
    Polar Surface Area: 62 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 205.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-008  (Modified Grain method)
    Subcooled liquid VP: 5.66E-007 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):  155.9
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.745E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -9.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6926
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3624
   Biowin6 (MITI Non-Linear Model):   0.1469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0870
 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):  7.55E-005 Pa (5.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  0.255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.761 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.2446 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1108
      Log Koc:  3.045 

 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 = 1.179 (BCF = 15.11)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+008  hours   (6.136E+006 days)
    Half-Life from Model Lake : 1.606E+009  hours   (6.694E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.000155        0.55         1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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