ChemSpider 2D Image | 1-[(3S,4R)-1,1-Dioxido-4-(phenylsulfonyl)tetrahydro-3-thiophenyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine | C23H28N2O4S2

1-[(3S,4R)-1,1-Dioxido-4-(phenylsulfonyl)tetrahydro-3-thiophenyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

  • Molecular FormulaC23H28N2O4S2
  • Average mass460.609 Da
  • Monoisotopic mass460.149048 Da
  • ChemSpider ID20323525

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-[(3S,4R)-1,1-Dioxido-4-(phenylsulfonyl)tetrahydro-3-thiophenyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-[(3S,4R)-1,1-Dioxido-4-(phenylsulfonyl)tetrahydro-3-thiophenyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-[(3S,4R)-1,1-Dioxydo-4-(phénylsulfonyl)tétrahydro-3-thiophényl]-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(2E)-3-phenyl-2-propen-1-yl]-4-[(3S,4R)-tetrahydro-1,1-dioxido-4-(phenylsulfonyl)-3-thienyl]- [ACD/Index Name]
(3S,4R)-3-(4-cinnamylpiperazin-1-yl)-4-(phenylsulfonyl)tetrahydrothiophene 1,1-dioxide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 714.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.1±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.43
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.50
ACD/KOC (pH 7.4): 106.45
Polar Surface Area: 92 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 351.2±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-013  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  3893
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9681.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -16.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3739
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7157  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6170  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5406
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5938
 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):  8.93E-009 Pa (6.7E-011 mm Hg)
  Log Koa (Koawin est  ): 17.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  336 
       Octanol/air (Koa) model:  3.52E+004 
   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 = 285.6631 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 293.2631 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.959 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.260 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  6.098E+005
      Log Koc:  5.785 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.808E+015  hours   (7.533E+013 days)
    Half-Life from Model Lake : 1.972E+016  hours   (8.218E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.41e-007       0.735        1000       
   Water     50.9            4.32e+003    1000       
   Soil      49              8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.59e+003 hr

Click to predict properties on the Chemicalize site


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