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Search term: MF = 'C_{18}H_{17}NO_{4}S'
ChemSpider 2D Image | [5-Hydroxy-4-(4-morpholinylmethyl)-1-benzofuran-3-yl](2-thienyl)methanone | C18H17NO4S

[5-Hydroxy-4-(4-morpholinylmethyl)-1-benzofuran-3-yl](2-thienyl)methanone

  • Molecular FormulaC18H17NO4S
  • Average mass343.397 Da
  • Monoisotopic mass343.087830 Da
  • ChemSpider ID486750

More details:

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

(5-Hydroxy-4-morpholin-4-ylmethyl-benzofuran-3-yl)-thiophen-2-yl-methanone
[5-Hydroxy-4-(4-morpholinylmethyl)-1-benzofuran-3-yl](2-thienyl)methanon [German] [ACD/IUPAC Name]
[5-Hydroxy-4-(4-morpholinylmethyl)-1-benzofuran-3-yl](2-thienyl)methanone [ACD/IUPAC Name]
[5-Hydroxy-4-(4-morpholinylméthyl)-1-benzofuran-3-yl](2-thiényl)méthanone [French] [ACD/IUPAC Name]
[5-Hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl](2-thienyl)methanone
Methanone, [5-hydroxy-4-(4-morpholinylmethyl)-3-benzofuranyl]-2-thienyl- [ACD/Index Name]
[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl](thiophen-2-yl)methanone
[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]-thiophen-2-ylmethanone
[5-hydroxy-4-(morpholinomethyl)benzofuran-3-yl]-(2-thienyl)methanone
296792-83-1 [RN]
More...

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

A1875/0078886 [DBID]
BAS 01508485 [DBID]
MLS000075545 [DBID]
SMR000010587 [DBID]
TimTec1_004387 [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: 521.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 268.9±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 13.41
ACD/KOC (pH 5.5): 191.21
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 20.82
ACD/KOC (pH 7.4): 296.95
Polar Surface Area: 91 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 249.8±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-011  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  2348
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.366E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -14.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1541
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2107  (months      )
   Biowin4 (Primary Survey Model) :   3.0720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1384
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8672
 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):  8.35E-007 Pa (6.26E-009 mm Hg)
  Log Koa (Koawin est  ): 17.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59 
       Octanol/air (Koa) model:  3.76E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.3294 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.988 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9542
      Log Koc:  3.980 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.308 (BCF = 2.03)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.706E+013  hours   (1.127E+012 days)
    Half-Life from Model Lake : 2.952E+014  hours   (1.23E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       4.69e-008       0.866        1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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