ChemSpider 2D Image | N-[5-Chloro-2-(4-morpholinyl)phenyl]-3-[4-(4-morpholinylsulfonyl)phenyl]propanamide | C23H28ClN3O5S

N-[5-Chloro-2-(4-morpholinyl)phenyl]-3-[4-(4-morpholinylsulfonyl)phenyl]propanamide

  • Molecular FormulaC23H28ClN3O5S
  • Average mass494.004 Da
  • Monoisotopic mass493.143829 Da
  • ChemSpider ID1578687

More details:

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

Benzenepropanamide, N-[5-chloro-2-(4-morpholinyl)phenyl]-4-(4-morpholinylsulfonyl)- [ACD/Index Name]
N-[5-Chlor-2-(4-morpholinyl)phenyl]-3-[4-(4-morpholinylsulfonyl)phenyl]propanamid [German] [ACD/IUPAC Name]
N-[5-Chloro-2-(4-morpholinyl)phenyl]-3-[4-(4-morpholinylsulfonyl)phenyl]propanamide [ACD/IUPAC Name]
N-[5-Chloro-2-(4-morpholinyl)phényl]-3-[4-(4-morpholinylsulfonyl)phényl]propanamide [French] [ACD/IUPAC Name]

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

MLS000053638 [DBID]
SMR000066620 [DBID]
ZINC02643199 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 127.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 132.70
ACD/KOC (pH 5.5): 1079.22
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 166.02
ACD/KOC (pH 7.4): 1350.24
Polar Surface Area: 97 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 361.4±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):  669.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-012 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):  6.958
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -17.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3052
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4997  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4976
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4473
 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-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 19.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  1.09E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.5622 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3805
      Log Koc:  3.580 

 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 = 1.149 (BCF = 14.1)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.43E+015  hours   (3.929E+014 days)
    Half-Life from Model Lake : 1.029E+017  hours   (4.286E+015 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       7.42e-007       1.45         1000       
   Water     14              4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.32e+003 hr

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