ChemSpider 2D Image | 1-[1-(2-Thienyl)cyclohexyl]pyrrolidine | C14H21NS


  • Molecular FormulaC14H21NS
  • Average mass235.388 Da
  • Monoisotopic mass235.139465 Da
  • ChemSpider ID56506

More details:

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

1-[1-(2-Thienyl)cyclohexyl]pyrrolidin [German] [ACD/IUPAC Name]
1-[1-(2-Thienyl)cyclohexyl]pyrrolidine [ACD/IUPAC Name]
1-[1-(2-Thiényl)cyclohexyl]pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-(1-(2-thienyl)cyclohexyl)-
Pyrrolidine, 1-[1-(2-thienyl)cyclohexyl]- [ACD/Index Name]
22912-13-6 [RN]
Pyrrolidine, 1-(1-(2-thienyl)cyclohexyl)

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

DEA No. 7473 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 326.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 151.0±20.9 °C
Index of Refraction: 1.579
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.19
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 4.10
ACD/KOC (pH 7.4): 26.74
Polar Surface Area: 31 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 212.0±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000452 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):  72.38
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.965E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -4.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2463
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2121  (months      )
   Biowin4 (Primary Survey Model) :   3.0667  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1968
   Biowin6 (MITI Non-Linear Model):   0.0979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9394
 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):  0.0603 Pa (0.000452 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E-005 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00179 
       Mackay model           :  0.00397 
       Octanol/air (Koa) model:  0.00351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5453 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5793
      Log Koc:  3.763 

 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 = 2.548 (BCF = 353.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        399  hours   (16.63 days)
    Half-Life from Model Lake :       4482  hours   (186.7 days)

 Removal In Wastewater Treatment:
    Total removal:              41.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.57  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0644          2.34         1000       
   Water     12.8            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  6.51            1.3e+004     0          
     Persistence Time: 1.71e+003 hr


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