Found 1033 results

Search term: MF = 'C_{23}H_{31}N_{5}O_{4}S'
ChemSpider 2D Image | Cyclobutyl[4-(3-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1,2,4-oxadiazol-5-yl)-1-piperidinyl]methanone | C23H31N5O4S

Cyclobutyl[4-(3-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1,2,4-oxadiazol-5-yl)-1-piperidinyl]methanone

  • Molecular FormulaC23H31N5O4S
  • Average mass473.588 Da
  • Monoisotopic mass473.209686 Da
  • ChemSpider ID1156817

More details:

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

Cyclobutyl[4-(3-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1,2,4-oxadiazol-5-yl)-1-piperidinyl]methanon [German] [ACD/IUPAC Name]
Cyclobutyl[4-(3-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1,2,4-oxadiazol-5-yl)-1-piperidinyl]methanone [ACD/IUPAC Name]
Cyclobutyl[4-(3-{4-[(4-méthyl-1-pipérazinyl)sulfonyl]phényl}-1,2,4-oxadiazol-5-yl)-1-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, cyclobutyl[4-[3-[4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidinyl]- [ACD/Index Name]

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

ASN 06930781 [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: 671.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.1±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 123.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 16.61
ACD/KOC (pH 5.5): 192.93
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.40
ACD/KOC (pH 7.4): 539.07
Polar Surface Area: 108 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 360.9±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-014  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  23.73
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1877.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.751E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -17.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5816
   Biowin2 (Non-Linear Model)     :   0.0647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7687  (months      )
   Biowin4 (Primary Survey Model) :   3.0134  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4020
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6300
 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):  1.59E-009 Pa (1.19E-011 mm Hg)
  Log Koa (Koawin est  ): 19.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+003 
       Octanol/air (Koa) model:  3.01E+006 
   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 = 148.4276 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 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    :  3.463E+005
      Log Koc:  5.539 

 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 = 0.786 (BCF = 6.112)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.495E+015  hours   (3.123E+014 days)
    Half-Life from Model Lake : 8.176E+016  hours   (3.407E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       1.82e-007       1.73         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement