ChemSpider 2D Image | Ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate | C18H16N2O6

Ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate

  • Molecular FormulaC18H16N2O6
  • Average mass356.329 Da
  • Monoisotopic mass356.100830 Da
  • ChemSpider ID2114765

More details:

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

2-Amino-7-hydroxy-4-(4-nitrophényl)-4H-chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Amino-7-hydroxy-4-(4-nitro-phenyl)-4H-chromene-3-carboxylic acid ethyl ester
4H-1-Benzopyran-3-carboxylic acid, 2-amino-7-hydroxy-4-(4-nitrophenyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
374102-08-6 [RN]
WAY-300916

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

BAS 01842380 [DBID]
BIM-0015688.P001 [DBID]
CBMicro_015761 [DBID]
ChemDiv1_022085 [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: 562.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 294.1±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 88.61
    ACD/KOC (pH 5.5): 859.95
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 88.16
    ACD/KOC (pH 7.4): 855.55
    Polar Surface Area: 128 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 252.7±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.59E-009 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):  2076
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  691.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.556E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -13.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9033
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1985
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4269
 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):  3.45E-007 Pa (2.59E-009 mm Hg)
  Log Koa (Koawin est  ): 15.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69 
       Octanol/air (Koa) model:  1.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.8417 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.298E+004
      Log Koc:  4.518 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.774 (BCF = 5.94)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.213E+012  hours   (1.339E+011 days)
    Half-Life from Model Lake : 3.505E+013  hours   (1.46E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.65e-006       0.853        1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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