ChemSpider 2D Image | (5-Isopropyl-3-thienyl)[4-(2-thienylsulfonyl)-1-piperazinyl]methanone | C16H20N2O3S3

(5-Isopropyl-3-thienyl)[4-(2-thienylsulfonyl)-1-piperazinyl]methanone

  • Molecular FormulaC16H20N2O3S3
  • Average mass384.537 Da
  • Monoisotopic mass384.063599 Da
  • ChemSpider ID12923680

More details:

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

(5-Isopropyl-3-thienyl)[4-(2-thienylsulfonyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(5-Isopropyl-3-thienyl)[4-(2-thienylsulfonyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(5-Isopropyl-3-thiényl)[4-(2-thiénylsulfonyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(5-Isopropyl-3-thienyl)[4-(2-thienylsulfonyl)piperazin-1-yl]methanone
Methanone, [5-(1-methylethyl)-3-thienyl][4-(2-thienylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
(5-Isopropyl-thiophen-3-yl)-[4-(thiophene-2-sulfonyl)-piperazin-1-yl]-methanone
[5-(propan-2-yl)thiophen-3-yl][4-(thiophen-2-ylsulfonyl)piperazin-1-yl]methanone
1-(5-ISOPROPYLTHIOPHENE-3-CARBONYL)-4-(THIOPHENE-2-SULFONYL)PIPERAZINE
1-[(5-isopropyl-3-thienyl)carbonyl]-4-(2-thienylsulfonyl)piperazine
1-[5-(PROPAN-2-YL)THIOPHENE-3-CARBONYL]-4-(THIOPHENE-2-SULFONYL)PIPERAZINE
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 568.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.5±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.19
ACD/KOC (pH 5.5): 900.78
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.19
ACD/KOC (pH 7.4): 900.78
Polar Surface Area: 123 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 281.9±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-011  (Modified Grain method)
    Subcooled liquid VP: 5.7E-009 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):  32.83
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.288E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -11.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8293
   Biowin2 (Non-Linear Model)     :   0.6936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2204  (months      )
   Biowin4 (Primary Survey Model) :   3.4299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1941
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9295
 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):  7.6E-007 Pa (5.7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6304 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.213E+004
      Log Koc:  4.084 

 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 = 1.162 (BCF = 14.53)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+010  hours   (4.827E+008 days)
    Half-Life from Model Lake : 1.264E+011  hours   (5.266E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.000136        4.31         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement