ChemSpider 2D Image | Ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate | C18H16N2O8

Ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate

  • Molecular FormulaC18H16N2O8
  • Average mass388.328 Da
  • Monoisotopic mass388.090668 Da
  • ChemSpider ID17479039

More details:

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

2-Amino-6-(hydroxyméthyl)-4-(2-nitrophényl)-8-oxo-4,8-dihydropyrano[3,2-b]pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylat [German] [ACD/IUPAC Name]
Pyrano[3,2-b]pyran-3-carboxylic acid, 2-amino-4,8-dihydro-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-, ethyl ester [ACD/Index Name]
924832-27-9 [RN]
ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carboxylate
ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
MFCD09757776 [MDL number]
SS-0983

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

Density: 1.5±0.1 g/cm3
Boiling Point: 670.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 359.1±31.5 °C
Index of Refraction: 1.659
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 64.54
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 64.85
Polar Surface Area: 154 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 253.4±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-014  (Modified Grain method)
    Subcooled liquid VP: 3.72E-012 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):  6604
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -16.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1111
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1566
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3667
 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):  4.96E-010 Pa (3.72E-012 mm Hg)
  Log Koa (Koawin est  ): 16.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E+003 
       Octanol/air (Koa) model:  8.45E+003 
   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 = 192.1038 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.924999 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.727 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.17E+014  hours   (2.571E+013 days)
    Half-Life from Model Lake : 6.731E+015  hours   (2.805E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.72e-006       0.753        1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 996 hr

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