ChemSpider 2D Image | (4-Chlorophenyl)[5-(4-morpholinyl)-4-(2-pyridinyl)-2-thienyl]methanone | C20H17ClN2O2S

(4-Chlorophenyl)[5-(4-morpholinyl)-4-(2-pyridinyl)-2-thienyl]methanone

  • Molecular FormulaC20H17ClN2O2S
  • Average mass384.879 Da
  • Monoisotopic mass384.069916 Da
  • ChemSpider ID1226800

More details:

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

(4-Chlorophenyl)[5-(4-morpholinyl)-4-(2-pyridinyl)-2-thienyl]methanone [ACD/IUPAC Name]
(4-Chlorophényl)[5-(4-morpholinyl)-4-(2-pyridinyl)-2-thiényl]méthanone [French] [ACD/IUPAC Name]
(4-chlorophenyl)-[5-(4-morpholinyl)-4-(2-pyridinyl)-2-thiophenyl]methanone
(4-Chlorphenyl)[5-(4-morpholinyl)-4-(2-pyridinyl)-2-thienyl]methanon [German] [ACD/IUPAC Name]
Methanone, (4-chlorophenyl)[5-(4-morpholinyl)-4-(2-pyridinyl)-2-thienyl]- [ACD/Index Name]
(4-CHLOROPHENYL)(5-MORPHOLINO-4-(2-PYRIDINYL)-2-THIENYL)METHANONE
(4-chlorophenyl)[5-morpholino-4-(2-pyridinyl)-2-thienyl]methanone
339023-17-5 [RN]
4-[5-(4-chlorobenzoyl)-3-(pyridin-2-yl)thiophen-2-yl]morpholine
MFCD00139432 [MDL number]

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

MLS000543178 [DBID]
SMR000169157 [DBID]
ZINC01399992 [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: 588.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.0±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 377.98
    ACD/KOC (pH 5.5): 2429.30
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 381.26
    ACD/KOC (pH 7.4): 2450.37
    Polar Surface Area: 71 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 290.8±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  1.521
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1064.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.907E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -12.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3185
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6419  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2730
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9880
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  6.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1450 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7073
      Log Koc:  3.850 

 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 = 1.523 (BCF = 33.35)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+011  hours   (5.591E+009 days)
    Half-Life from Model Lake : 1.464E+012  hours   (6.099E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       1.76e-006       2.91         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

    Click to predict properties on the Chemicalize site


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