ChemSpider 2D Image | Ethyl 2-amino-4-[3-chloro-5-methoxy-4-(2-propyn-1-yloxy)phenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate | C22H22ClNO6

Ethyl 2-amino-4-[3-chloro-5-methoxy-4-(2-propyn-1-yloxy)phenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

  • Molecular FormulaC22H22ClNO6
  • Average mass431.866 Da
  • Monoisotopic mass431.113556 Da
  • ChemSpider ID4263527

More details:

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

2-Amino-4-[3-chloro-5-méthoxy-4-(2-propyn-1-yloxy)phényl]-5-oxo-5,6,7,8-tétrahydro-4H-chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carboxylic acid, 2-amino-4-[3-chloro-5-methoxy-4-(2-propyn-1-yloxy)phenyl]-5,6,7,8-tetrahydro-5-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-4-[3-chloro-5-methoxy-4-(2-propyn-1-yloxy)phenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-4-[3-chlor-5-methoxy-4-(2-propin-1-yloxy)phenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
723735-74-8 [RN]
ethyl 2-amino-4-(3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
ethyl 2-amino-4-[3-chloro-5-methoxy-4-(2-propynyloxy)phenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
ethyl 2-amino-4-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
XZXRZBSOFNGWQE-UHFFFAOYSA-N

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

AO-081/41888784 [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: 612.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.4±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 109.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.16
    ACD/KOC (pH 5.5): 604.77
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.60
    ACD/KOC (pH 7.4): 609.70
    Polar Surface Area: 97 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 58.8±5.0 dyne/cm
    Molar Volume: 317.3±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-011  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  63.92
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -12.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.7758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9806  (months      )
   Biowin4 (Primary Survey Model) :   3.3853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4857
   Biowin6 (MITI Non-Linear Model):   0.0746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2496
 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):  4.97E-007 Pa (3.73E-009 mm Hg)
  Log Koa (Koawin est  ): 15.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.7637 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.534250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.223 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1149
      Log Koc:  3.060 

 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 = 1.545 (BCF = 35.06)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.583E+011  hours   (1.076E+010 days)
    Half-Life from Model Lake : 2.818E+012  hours   (1.174E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       8.73e-006       0.925        1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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