ChemSpider 2D Image | 4-[4-(Benzyloxy)benzoyl]-1-[(3R)-1,1-dioxidotetrahydro-3-thiophenyl]piperazin-1-ium | C22H27N2O4S

4-[4-(Benzyloxy)benzoyl]-1-[(3R)-1,1-dioxidotetrahydro-3-thiophenyl]piperazin-1-ium

  • Molecular FormulaC22H27N2O4S
  • Average mass415.525 Da
  • Monoisotopic mass415.168610 Da
  • ChemSpider ID7782222

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[4-(Benzyloxy)benzoyl]-1-[(3R)-1,1-dioxidotetrahydro-3-thiophenyl]piperazin-1-ium [ACD/IUPAC Name]
4-[4-(Benzyloxy)benzoyl]-1-[(3R)-1,1-dioxidotetrahydro-3-thiophenyl]piperazin-1-ium [German] [ACD/IUPAC Name]
4-[4-(Benzyloxy)benzoyl]-1-[(3R)-1,1-dioxydotétrahydro-3-thiophényl]pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[4-(phenylmethoxy)benzoyl]-1-[(3R)-tetrahydro-1,1-dioxido-3-thienyl]- [ACD/Index Name]

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

ZINC08387480 [DBID]

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

Density:
Boiling Point: 655.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.5±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.55
ACD/KOC (pH 5.5): 146.39
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.82
ACD/KOC (pH 7.4): 151.72
Polar Surface Area: 77 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-012  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  376.6
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  432.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.141E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -16.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.8373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9380  (months      )
   Biowin4 (Primary Survey Model) :   3.2491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1152
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0773
 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):  1.03E-007 Pa (7.71E-010 mm Hg)
  Log Koa (Koawin est  ): 17.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.2 
       Octanol/air (Koa) model:  5.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.7772 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.062E+004
      Log Koc:  4.609 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+015  hours   (5.099E+013 days)
    Half-Life from Model Lake : 1.335E+016  hours   (5.563E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.93e-008       1.49         1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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