ChemSpider 2D Image | 4-{[2-(4-Methoxyphenoxy)ethyl]amino}-3-nitro-2H-chromen-2-one | C18H16N2O6

4-{[2-(4-Methoxyphenoxy)ethyl]amino}-3-nitro-2H-chromen-2-one

  • Molecular FormulaC18H16N2O6
  • Average mass356.329 Da
  • Monoisotopic mass356.100830 Da
  • ChemSpider ID2110042

More details:

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

2H-1-Benzopyran-2-one, 4-[[2-(4-methoxyphenoxy)ethyl]amino]-3-nitro- [ACD/Index Name]
4-{[2-(4-Methoxyphenoxy)ethyl]amino}-3-nitro-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-{[2-(4-Methoxyphenoxy)ethyl]amino}-3-nitro-2H-chromen-2-one [ACD/IUPAC Name]
4-{[2-(4-Méthoxyphénoxy)éthyl]amino}-3-nitro-2H-chromén-2-one [French] [ACD/IUPAC Name]
312289-25-1 [RN]
4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrochromen-2-one
4-[2-(4-methoxyphenoxy)ethylamino]-3-nitro-coumarin
4-{[2-(4-methoxyphenoxy)ethyl]amino}-3-nitrochromen-2-one
MFCD00553425

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

A1808/0076405 [DBID]
EU-0018385 [DBID]
ZINC04491512 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 540.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.8±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 91.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 69.33
    ACD/KOC (pH 5.5): 723.35
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 69.33
    ACD/KOC (pH 7.4): 723.35
    Polar Surface Area: 103 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 61.4±5.0 dyne/cm
    Molar Volume: 256.6±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-011  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  152
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  190.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.628E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -13.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1697
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5845
   Biowin6 (MITI Non-Linear Model):   0.2470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7502
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.4809 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec
      Half-Life =     5.457 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7014
      Log Koc:  3.846 

 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 = 1.274 (BCF = 18.81)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.894E+011  hours   (3.289E+010 days)
    Half-Life from Model Lake : 8.612E+012  hours   (3.588E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.42e-006       2            1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement