ChemSpider 2D Image | MFCD00581381 | C18H16ClNO5

MFCD00581381

  • Molecular FormulaC18H16ClNO5
  • Average mass361.776 Da
  • Monoisotopic mass361.071686 Da
  • ChemSpider ID2375783

More details:

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

2-Amino-4-(2-chlorophényl)-7-méthyl-5-oxo-4H,5H-pyrano[4,3-b]pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
378202-64-3 [RN]
4H,5H-Pyrano[4,3-b]pyran-3-carboxylic acid, 2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-4-(2-chlorphenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00581381
2-Amino-4-(2-chloro-phenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carboxylic acid ethyl ester
ET 2-AMINO-4-(2-CHLOROPHENYL)-7-ME-5-OXO-4H,5H-PYRANO(4,3-B)PYRAN-3-CARBOXYLATE
Ethyl 2-amino-4-(2-chlorophenyl)-7-methyl-5-oxo-4,5-dihydropyrano[4,3-b]pyran-3-carboxylate

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

BAS 00899136 [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: 551.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.5±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 90.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.37
    ACD/KOC (pH 5.5): 516.41
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.54
    ACD/KOC (pH 7.4): 518.47
    Polar Surface Area: 88 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 57.9±5.0 dyne/cm
    Molar Volume: 255.8±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-010  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  761.6
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2468.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6024
   Biowin2 (Non-Linear Model)     :   0.9066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4438
   Biowin6 (MITI Non-Linear Model):   0.0834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0278
 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):  4.57E-006 Pa (3.43E-008 mm Hg)
  Log Koa (Koawin est  ): 10.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.2383 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 Min
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  918.4
      Log Koc:  2.963 

 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 = 0.965 (BCF = 9.232)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.981E+006  hours   (3.742E+005 days)
    Half-Life from Model Lake : 9.797E+007  hours   (4.082E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.0168          0.536        1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement