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Search term: FFIYJDUOKQDRJD-UHFFFAOYSA-N (Found by synonym)

ChemSpider 2D Image | Isopropyl 2-amino-4-(3,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate | C19H17Cl2NO6

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

  • Molecular FormulaC19H17Cl2NO6
  • Average mass426.247 Da
  • Monoisotopic mass425.043304 Da
  • ChemSpider ID10013128

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

2-Amino-4-(3,4-dichlorophényl)-6-(hydroxyméthyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyrane-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 2-amino-4-(3,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carboxylate [ACD/IUPAC Name]
Isopropyl-2-amino-4-(3,4-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-(3,4-dichlorophenyl)-4,8-dihydro-6-(hydroxymethyl)-8-oxo-, 1-methylethyl ester [ACD/Index Name]
825602-88-8 [RN]
AGN-PC-00H7HJ
AKOS003678900
FFIYJDUOKQDRJD-UHFFFAOYSA-N
MCULE-4564738895
methylethyl 2-amino-4-(3,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/42859838 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 656.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 350.5±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 101.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.53
ACD/KOC (pH 5.5): 555.20
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.12
ACD/KOC (pH 7.4): 573.34
Polar Surface Area: 108 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 280.8±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-014  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  613.9
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0841e+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 :   4.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.354E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -14.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0333
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0540  (months      )
   Biowin4 (Primary Survey Model) :   3.1935  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1359
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1331
 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):  1.32E-009 Pa (9.89E-012 mm Hg)
  Log Koa (Koawin est  ): 16.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+003 
       Octanol/air (Koa) model:  7.93E+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 = 122.0543 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 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 :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.041 (BCF = 1.098)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.472E+013  hours   (1.03E+012 days)
    Half-Life from Model Lake : 2.697E+014  hours   (1.124E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       5.34e-005       0.948        1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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