ChemSpider 2D Image | Ethyl 5-methoxy-2-(1-piperidinylmethyl)-1-benzofuran-3-carboxylate | C18H23NO4

Ethyl 5-methoxy-2-(1-piperidinylmethyl)-1-benzofuran-3-carboxylate

  • Molecular FormulaC18H23NO4
  • Average mass317.379 Da
  • Monoisotopic mass317.162720 Da
  • ChemSpider ID35482

More details:






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

3-Benzofurancarboxylic acid, 5-methoxy-2-(1-piperidinylmethyl)-, ethyl ester [ACD/Index Name]
5-Méthoxy-2-(1-pipéridinylméthyl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzofurane-3-carboxylic acid, 5-methoxy-2-(1-piperidylmethyl)-, ethyl ester
Ethyl 5-methoxy-2-(1-piperidinylmethyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-methoxy-2-(1-piperidinylmethyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
380842-50-2 [RN]
cid_38727
ethyl 5-methoxy-2-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
ETHYL 5-METHOXY-2-[(PIPERIDIN-1-YL)METHYL]-1-BENZOFURAN-3-CARBOXYLATE

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

A2208/0092973 [DBID]
ChemDiv2_004744 [DBID]
MLS000078232 [DBID]
SMR000035588 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 218.1±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 7.86
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 53.46
ACD/KOC (pH 7.4): 398.81
Polar Surface Area: 52 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 271.1±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-007  (Modified Grain method)
    Subcooled liquid VP: 3.88E-006 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):  33.7
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6973
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3399
   Biowin6 (MITI Non-Linear Model):   0.1393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9158
 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):  0.000517 Pa (3.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0058 
       Octanol/air (Koa) model:  0.459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.9659 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.848E+004
      Log Koc:  4.267 

 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 = 2.426 (BCF = 266.9)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.954E+006  hours   (2.897E+005 days)
    Half-Life from Model Lake : 7.586E+007  hours   (3.161E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00133         1.64         1000       
   Water     11              900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.98            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement