ChemSpider 2D Image | MFCD00581487 | C18H17NO4

MFCD00581487

  • Molecular FormulaC18H17NO4
  • Average mass311.332 Da
  • Monoisotopic mass311.115753 Da
  • ChemSpider ID2069556

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

2-Amino-7-hydroxy-4-phényl-4H-chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Amino-7-hydroxy-4-phenyl-4H-chromene-3-carboxylic acid ethyl ester
4H-1-Benzopyran-3-carboxylic acid, 2-amino-7-hydroxy-4-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-7-hydroxy-4-phenyl-4H-chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-7-hydroxy-4-phenyl-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00581487
111861-30-4 [RN]
AC1MDICQ
AGN-PC-0JV5OB
CHEMBL1603587
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-031/31970064 [DBID]
BAS 01248914 [DBID]
BIM-0048051.P001 [DBID]
CBMicro_048177 [DBID]
ChemDiv1_028817 [DBID]
ChemDivAM_001105 [DBID]
EU-0073774 [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: 492.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 251.6±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 85.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 123.28
    ACD/KOC (pH 5.5): 1088.04
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 123.34
    ACD/KOC (pH 7.4): 1088.60
    Polar Surface Area: 82 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 240.9±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-009  (Modified Grain method)
    Subcooled liquid VP: 8.49E-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):  6614
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1502.6 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 :   8.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -11.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3578
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5282
   Biowin6 (MITI Non-Linear Model):   0.3064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7638
 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):  1.13E-005 Pa (8.49E-008 mm Hg)
  Log Koa (Koawin est  ): 13.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  8.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.999 

 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): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.86E+004
      Log Koc:  4.456 

 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 = 0.914 (BCF = 8.206)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+010  hours   (4.931E+008 days)
    Half-Life from Model Lake : 1.291E+011  hours   (5.379E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.15e-005       0.853        1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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