ChemSpider 2D Image | Ethyl 2-amino-4-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate | C20H21Cl2NO4

Ethyl 2-amino-4-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate

  • Molecular FormulaC20H21Cl2NO4
  • Average mass410.291 Da
  • Monoisotopic mass409.084778 Da
  • ChemSpider ID2029093

More details:

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

2-Amino-4-(2,4-dichlorophényl)-7,7-diméthyl-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-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-4-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-4-(2,4-dichlorphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00179176 [MDL number]
144036-27-1 [RN]
2-Amino-4-(2,4-dichloro-phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylic acid ethyl ester
ethyl 2-amino-4-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochrom ene-3-carboxylate
ethyl 2-amino-4-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carboxylate
ethyl 2-amino-4-(2,4-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

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

A2312/0097527 [DBID]
BIM-0013243.P001 [DBID]
CBMicro_013322 [DBID]
ChemDiv1_018049 [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: 546.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.2±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 103.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 824.88
    ACD/KOC (pH 5.5): 4248.45
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 830.98
    ACD/KOC (pH 7.4): 4279.89
    Polar Surface Area: 79 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 300.2±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-010  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  3.333
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.002E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -9.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0456
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7258  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1727
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4231
 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):  5.87E-006 Pa (4.4E-008 mm Hg)
  Log Koa (Koawin est  ): 14.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  28.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2078 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2513
      Log Koc:  3.400 

 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 = 2.823 (BCF = 665.2)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+008  hours   (6.138E+006 days)
    Half-Life from Model Lake : 1.607E+009  hours   (6.696E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00035         1.12         1000       
   Water     3.56            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  6.56            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

    Click to predict properties on the Chemicalize site


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