ChemSpider 2D Image | (4-Cyclohexyl-1-piperazinyl){4-[(S)-(4-methoxyphenyl)sulfinyl]phenyl}acetonitrile | C25H31N3O2S

(4-Cyclohexyl-1-piperazinyl){4-[(S)-(4-methoxyphenyl)sulfinyl]phenyl}acetonitrile

  • Molecular FormulaC25H31N3O2S
  • Average mass437.598 Da
  • Monoisotopic mass437.213684 Da
  • ChemSpider ID8064983

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(4-Cyclohexyl-1-piperazinyl){4-[(S)-(4-methoxyphenyl)sulfinyl]phenyl}acetonitril [German] [ACD/IUPAC Name]
(4-Cyclohexyl-1-piperazinyl){4-[(S)-(4-methoxyphenyl)sulfinyl]phenyl}acetonitrile [ACD/IUPAC Name]
(4-Cyclohexyl-1-pipérazinyl){4-[(S)-(4-méthoxyphényl)sulfinyl]phényl}acétonitrile [French] [ACD/IUPAC Name]
1-Piperazineacetonitrile, 4-cyclohexyl-α-[4-[(S)-(4-methoxyphenyl)sulfinyl]phenyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.2±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 125.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.03
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 30.68
ACD/KOC (pH 7.4): 310.35
Polar Surface Area: 76 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 347.3±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-013  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  18.05
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -18.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5676
   Biowin2 (Non-Linear Model)     :   0.3189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5820  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6523  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2461
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9862
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 21.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  6.95E+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 = 212.9412 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  9.814E+004
      Log Koc:  4.992 

 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 = 1.769 (BCF = 58.69)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.748E+016  hours   (3.645E+015 days)
    Half-Life from Model Lake : 9.544E+017  hours   (3.977E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       2.73e-010       1.21         1000       
   Water     5.73            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.28            3.89e+004    0          
     Persistence Time: 7.04e+003 hr

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