ChemSpider 2D Image | 4-(1-Piperidinylsulfonyl)benzonitrile | C12H14N2O2S

4-(1-Piperidinylsulfonyl)benzonitrile

  • Molecular FormulaC12H14N2O2S
  • Average mass250.317 Da
  • Monoisotopic mass250.077591 Da
  • ChemSpider ID5165171

More details:

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

227935-30-0 [RN]
4-(1-Piperidinylsulfonyl)benzonitril [German] [ACD/IUPAC Name]
4-(1-Piperidinylsulfonyl)benzonitrile [ACD/IUPAC Name]
4-(1-Pipéridinylsulfonyl)benzonitrile [French] [ACD/IUPAC Name]
4-(PIPERIDINE-1-SULFONYL)BENZONITRILE
Benzonitrile, 4-(1-piperidinylsulfonyl)- [ACD/Index Name]
[227935-30-0] [RN]
4-(piperidine-1-sulfonyl)-benzonitrile
MFCD00512381
OT-2227

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

Cerep_000613 [DBID]
ZINC03071434 [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: 423.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.7±29.3 °C
    Index of Refraction: 1.603
    Molar Refractivity: 65.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.38
    ACD/KOC (pH 5.5): 391.22
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.38
    ACD/KOC (pH 7.4): 391.22
    Polar Surface Area: 70 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 189.5±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-005 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):  273.8
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.532E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -6.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9354
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5636  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1706
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1457
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 8.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  2.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.00215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6808 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1208
      Log Koc:  3.082 

 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 = 0.806 (BCF = 6.391)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.563E+004  hours   (1901 days)
    Half-Life from Model Lake : 4.979E+005  hours   (2.075E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.152           10           1000       
   Water     26              900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0958          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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