ChemSpider 2D Image | (2S)-2-[(3aS,6aS)-Hexahydrocyclopenta[b]pyrrol-1(2H)-yl]-1-propanethiol | C10H19NS

(2S)-2-[(3aS,6aS)-Hexahydrocyclopenta[b]pyrrol-1(2H)-yl]-1-propanethiol

  • Molecular FormulaC10H19NS
  • Average mass185.330 Da
  • Monoisotopic mass185.123825 Da
  • ChemSpider ID9140436

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-[(3aS,6aS)-Hexahydrocyclopenta[b]pyrrol-1(2H)-yl]-1-propanethiol [ACD/IUPAC Name]
(2S)-2-[(3aS,6aS)-Hexahydrocyclopenta[b]pyrrol-1(2H)-yl]-1-propanethiol [French] [ACD/IUPAC Name]
(2S)-2-[(3aS,6aS)-Hexahydrocyclopenta[b]pyrrol-1(2H)-yl]-1-propanthiol [German] [ACD/IUPAC Name]
Cyclopenta[b]pyrrole-1(2H)-ethanethiol, hexahydro-β-methyl-, (βS,3aS,6aS)- [ACD/Index Name]
206264-81-5 [RN]
Cyclopenta[b]pyrrole-1(2H)-ethanethiol,hexahydro-b-methyl-, (bS,3aS,6aS)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 260.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 111.2±22.6 °C
Index of Refraction: 1.530
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 42 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 180.2±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0157  (Modified Grain method)
    Subcooled liquid VP: 0.0228 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):  2982
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  991.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -4.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4541
   Biowin2 (Non-Linear Model)     :   0.1364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1986
   Biowin6 (MITI Non-Linear Model):   0.0838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9794
 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):  3.04 Pa (0.0228 mm Hg)
  Log Koa (Koawin est  ): 6.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-007 
       Octanol/air (Koa) model:  1.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-005 
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.9339 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2231
      Log Koc:  3.349 

 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 = 1.327 (BCF = 21.24)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      436.9  hours   (18.21 days)
    Half-Life from Model Lake :       4881  hours   (203.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.62  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0858          1.68         1000       
   Water     22              900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.231           8.1e+003     0          
     Persistence Time: 951 hr

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