ChemSpider 2D Image | Methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate | C17H13Cl2NO6

Methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate

  • Molecular FormulaC17H13Cl2NO6
  • Average mass398.194 Da
  • Monoisotopic mass397.011993 Da
  • ChemSpider ID17478984

More details:

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

2-Amino-4-(2,5-dichlorophényl)-6-(hydroxyméthyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyrane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate [ACD/IUPAC Name]
Methyl-2-amino-4-(2,5-dichlorphenyl)-6-(hydroxymethyl)-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-(2,5-dichlorophenyl)-4,8-dihydro-6-(hydroxymethyl)-8-oxo-, methyl ester [ACD/Index Name]
898921-20-5 [RN]
methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carboxylate
methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
METHYL-2-AMINO-4-(2,5-DICHLOROPHENYL)-6-(HYDROXYMETHYL)-8-OXO-4,8-DIHYDROPYRANO[3,2-B]PYRAN-3-CARBOXYLATE
MFCD07638237 [MDL number]
SS-0002

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 637.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.9±3.0 kJ/mol
    Flash Point: 339.1±31.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 92.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 13.95
    ACD/KOC (pH 5.5): 229.20
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 14.01
    ACD/KOC (pH 7.4): 230.32
    Polar Surface Area: 108 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 71.2±5.0 dyne/cm
    Molar Volume: 247.8±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-013  (Modified Grain method)
    Subcooled liquid VP: 3.13E-011 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):  5480
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1665e+005 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 :   2.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.189E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -14.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0467
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1159  (months      )
   Biowin4 (Primary Survey Model) :   3.2340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2696
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8877
 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):  4.17E-009 Pa (3.13E-011 mm Hg)
  Log Koa (Koawin est  ): 15.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  719 
       Octanol/air (Koa) model:  1.72E+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 = 118.8333 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 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 :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.218E+013  hours   (1.757E+012 days)
    Half-Life from Model Lake : 4.601E+014  hours   (1.917E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.25e-005       0.96         1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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