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Search term: MF = 'C_{23}H_{31}N_{5}O_{4}S'
ChemSpider 2D Image | 2-[4-(1-Azepanylsulfonyl)phenyl]-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazole-4-carbonitrile | C23H31N5O4S

2-[4-(1-Azepanylsulfonyl)phenyl]-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazole-4-carbonitrile

  • Molecular FormulaC23H31N5O4S
  • Average mass473.588 Da
  • Monoisotopic mass473.209686 Da
  • ChemSpider ID17579849

More details:

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

2-[4-(1-Azepanylsulfonyl)phenyl]-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
2-[4-(1-Azepanylsulfonyl)phenyl]-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
2-[4-(1-Azépanylsulfonyl)phényl]-5-{[3-(4-morpholinyl)propyl]amino}-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
2-[4-(Azepan-1-ylsulfonyl)phenyl]-5-{[3-(morpholin-4-yl)propyl]amino}-1,3-oxazole-4-carbonitrile
4-Oxazolecarbonitrile, 2-[4-[(hexahydro-1H-azepin-1-yl)sulfonyl]phenyl]-5-[[3-(4-morpholinyl)propyl]amino]- [ACD/Index Name]
2-(4-(azepan-1-ylsulfonyl)phenyl)-5-((3-morpholinopropyl)amino)oxazole-4-carbonitrile
2-[4-(azepan-1-ylsulfonyl)phenyl]-5-(3-morpholin-4-ylpropylamino)-1,3-oxazole-4-carbonitrile
2-[4-(azepane-1-sulfonyl)phenyl]-5-{[3-(morpholin-4-yl)propyl]amino}-1,3-oxazole-4-carbonitrile
940999-59-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 698.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 376.4±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.24
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 7.88
ACD/KOC (pH 7.4): 131.93
Polar Surface Area: 120 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 353.6±5.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-011 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):  50.69
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  642.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.434E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -18.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0427
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6718  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6931  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4878
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2777
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 20.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  1.24E+008 
   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 = 200.2540 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  5.778E+004
      Log Koc:  4.762 

 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 = 1.159 (BCF = 14.42)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+017  hours   (4.247E+015 days)
    Half-Life from Model Lake : 1.112E+018  hours   (4.633E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       6.12e-009       1.28         1000       
   Water     13.8            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.36e+003 hr

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