ChemSpider 2D Image | Piperidylthiambutene | C17H21NS2

Piperidylthiambutene

  • Molecular FormulaC17H21NS2
  • Average mass303.485 Da
  • Monoisotopic mass303.111542 Da
  • ChemSpider ID2304772

More details:






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

1-[4,4-Di(2-thienyl)-3-buten-2-yl]piperidin [German] [ACD/IUPAC Name]
1-[4,4-Di(2-thienyl)-3-buten-2-yl]piperidine [ACD/IUPAC Name]
1-[4,4-Di(2-thiényl)-3-butén-2-yl]pipéridine [French] [ACD/IUPAC Name]
54160-31-5 [RN]
Piperidine, 1-(1-methyl-3,3-di-2-thienyl-2-propen-1-yl)- [ACD/Index Name]
Piperidinohton
Piperidylthiambutene [Wiki]
1-(3,3-Di-2-thienyl-1-methylallyl)piperidine
3-Piperidino-1,1-di(2-thienyl)but-1-ene
4-20-00-01330 [Beilstein]
More...

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

BRN 0087207 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 441.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 16.73
ACD/KOC (pH 5.5): 56.60
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 849.40
ACD/KOC (pH 7.4): 2874.25
Polar Surface Area: 60 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 263.9±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-007  (Modified Grain method)
    Subcooled liquid VP: 7.42E-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):  7.889
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -5.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3978
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1717
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7304
 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):  0.000989 Pa (7.42E-006 mm Hg)
  Log Koa (Koawin est  ): 10.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00303 
       Octanol/air (Koa) model:  0.012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0987 
       Mackay model           :  0.195 
       Octanol/air (Koa) model:  0.49 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.6359 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.053E+005
      Log Koc:  5.485 

 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 = 3.069 (BCF = 1171)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.622E+004  hours   (1093 days)
    Half-Life from Model Lake : 2.862E+005  hours   (1.192E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.00516         0.147        1000       
   Water     12.6            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  22.7            8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form