ChemSpider 2D Image | Ethyl 6-chloro-4-hydroxy-5-methoxy-2-methyl-7-(4-morpholinylmethyl)-1-benzofuran-3-carboxylate | C18H22ClNO6

Ethyl 6-chloro-4-hydroxy-5-methoxy-2-methyl-7-(4-morpholinylmethyl)-1-benzofuran-3-carboxylate

  • Molecular FormulaC18H22ClNO6
  • Average mass383.823 Da
  • Monoisotopic mass383.113556 Da
  • ChemSpider ID2393981

More details:

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

3-Benzofurancarboxylic acid, 6-chloro-4-hydroxy-5-methoxy-2-methyl-7-(4-morpholinylmethyl)-, ethyl ester [ACD/Index Name]
6-Chloro-4-hydroxy-5-méthoxy-2-méthyl-7-(4-morpholinylméthyl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-chloro-4-hydroxy-5-methoxy-2-methyl-7-(4-morpholinylmethyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-6-chlor-4-hydroxy-5-methoxy-2-methyl-7-(4-morpholinylmethyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
ETHYL 6-CHLORO-4-HYDROXY-5-METHOXY-2-METHYL-7-(MORPHOLIN-4-YLMETHYL)-1-BENZOFURAN-3-CARBOXYLATE

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

BAS 02397575 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 405.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 199.3±27.3 °C
Index of Refraction: 1.591
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 78.75
ACD/KOC (pH 5.5): 729.89
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 7.84
ACD/KOC (pH 7.4): 72.68
Polar Surface Area: 81 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 288.8±3.0 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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  169.8
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6710.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.224E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -14.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3063
   Biowin2 (Non-Linear Model)     :   0.0915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9445  (months      )
   Biowin4 (Primary Survey Model) :   3.1081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2112
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4600
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 17.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  4.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.9536 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.420 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4736
      Log Koc:  3.675 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.431 (BCF = 27)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+013  hours   (5.643E+011 days)
    Half-Life from Model Lake : 1.477E+014  hours   (6.156E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       4.88e-008       0.847        1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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