ChemSpider 2D Image | (2Z)-2-(Isopropylsulfonyl)-3-(methylsulfanyl)-3-(1-piperidinyl)acrylonitrile | C12H20N2O2S2

(2Z)-2-(Isopropylsulfonyl)-3-(methylsulfanyl)-3-(1-piperidinyl)acrylonitrile

  • Molecular FormulaC12H20N2O2S2
  • Average mass288.429 Da
  • Monoisotopic mass288.096619 Da
  • ChemSpider ID2098120
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-(Isopropylsulfonyl)-3-(methylsulfanyl)-3-(1-piperidinyl)acrylonitril [German] [ACD/IUPAC Name]
(2Z)-2-(Isopropylsulfonyl)-3-(methylsulfanyl)-3-(1-piperidinyl)acrylonitrile [ACD/IUPAC Name]
(2Z)-2-(Isopropylsulfonyl)-3-(méthylsulfanyl)-3-(1-pipéridinyl)acrylonitrile [French] [ACD/IUPAC Name]
2-Propenenitrile, 2-[(1-methylethyl)sulfonyl]-3-(methylthio)-3-(1-piperidinyl)-, (2Z)- [ACD/Index Name]
2-(isopropylsulfonyl)-3-(methylthio)-3-piperidinoacrylonitrile

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

ZINC00125195 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 426.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 211.9±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 75.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.41
ACD/KOC (pH 5.5): 198.77
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.41
ACD/KOC (pH 7.4): 198.77
Polar Surface Area: 95 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 236.2±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-006 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):  4390
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7120
   Biowin2 (Non-Linear Model)     :   0.7915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2246  (months      )
   Biowin4 (Primary Survey Model) :   3.0784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1099
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2434
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 8.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.000144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3946 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1059
      Log Koc:  3.025 

 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 = 0.433 (BCF = 2.711)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.084E+005  hours   (3.368E+004 days)
    Half-Life from Model Lake : 8.819E+006  hours   (3.675E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.013           2.13         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.37e+003 hr




                    

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