Found 2954 results

Search term: MF = 'C_{21}H_{19}ClN_{2}O_{3}'
ChemSpider 2D Image | 5-(3-Chlorophenyl)-N-[4-(4-morpholinyl)phenyl]-2-furamide | C21H19ClN2O3

5-(3-Chlorophenyl)-N-[4-(4-morpholinyl)phenyl]-2-furamide

  • Molecular FormulaC21H19ClN2O3
  • Average mass382.840 Da
  • Monoisotopic mass382.108429 Da
  • ChemSpider ID1140612

More details:

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

2-Furancarboxamide, 5-(3-chlorophenyl)-N-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
5-(3-Chlorophenyl)-N-[4-(4-morpholinyl)phenyl]-2-furamide [ACD/IUPAC Name]
5-(3-Chlorophényl)-N-[4-(4-morpholinyl)phényl]-2-furamide [French] [ACD/IUPAC Name]
5-(3-Chlorphenyl)-N-[4-(4-morpholinyl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
5-(3-Chloro-phenyl)-furan-2-carboxylic acid (4-morpholin-4-yl-phenyl)-amide
5-(3-CHLOROPHENYL)-N-(4-MORPHOLIN-4-YLPHENYL)FURAN-2-CARBOXAMIDE
5-(3-chlorophenyl)-N-[4-(morpholin-4-yl)phenyl]furan-2-carboxamide

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

BIM-0012908.P001 [DBID]
CBMicro_013004 [DBID]
EU-0074913 [DBID]
ZINC01205664 [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: 514.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.0±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 161.53
ACD/KOC (pH 5.5): 957.74
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.03
ACD/KOC (pH 7.4): 2923.26
Polar Surface Area: 55 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 291.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-012  (Modified Grain method)
    Subcooled liquid VP: 8.8E-010 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):  1.438
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0404
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8288  (months      )
   Biowin4 (Primary Survey Model) :   3.0377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2163
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9005
 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):  1.17E-007 Pa (8.8E-010 mm Hg)
  Log Koa (Koawin est  ): 16.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.6 
       Octanol/air (Koa) model:  8.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1232 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.397E+004
      Log Koc:  4.145 

 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 = 2.396 (BCF = 249.1)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+011  hours   (6.314E+009 days)
    Half-Life from Model Lake : 1.653E+012  hours   (6.888E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       5.68e-005       1.28         1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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