ChemSpider 2D Image | (Butylthio)cyclopentane | C9H18S

(Butylthio)cyclopentane

  • Molecular FormulaC9H18S
  • Average mass158.304 Da
  • Monoisotopic mass158.112915 Da
  • ChemSpider ID250674

More details:

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

(1-Thiapentyl)cyclopentane
(Butylsulfanyl)cyclopentan [German] [ACD/IUPAC Name]
(Butylsulfanyl)cyclopentane [French] [ACD/IUPAC Name]
(BUTYLSULFANYL)CYCLOPENTANE [ACD/IUPAC Name]
(Butylthio)cyclopentane
(n-Butylthio)cyclopentane
Cyclopentane, (butylthio)- [ACD/Index Name]
Sulfide, butyl cyclopentyl
7133-16-6 [RN]
71585-37-0 [RN]

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

NSC140304 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 222.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 79.3±15.4 °C
Index of Refraction: 1.485
Molar Refractivity: 49.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 665.95
ACD/KOC (pH 5.5): 3652.76
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 665.95
ACD/KOC (pH 7.4): 3652.76
Polar Surface Area: 25 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 31.7±5.0 dyne/cm
Molar Volume: 173.3±5.0 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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.218  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.1
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.377E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -0.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7806
   Biowin2 (Non-Linear Model)     :   0.9311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1477  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8884  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4812
   Biowin6 (MITI Non-Linear Model):   0.5200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0762
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0408
     BioHC Half-Life (days)     :  10.9844

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  26.8 Pa (0.201 mm Hg)
  Log Koa (Koawin est  ): 5.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  3.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-006 
       Mackay model           :  8.96E-006 
       Octanol/air (Koa) model:  2.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6590 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 2.512 (BCF = 324.8)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00252 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.576  hours
    Half-Life from Model Lake :      122.7  hours   (5.112 days)

 Removal In Wastewater Treatment:
    Total removal:              64.91  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    31.12  percent
    Total to Air:               33.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             8.11         1000       
   Water     15.9            360          1000       
   Soil      79.9            720          1000       
   Sediment  2.93            3.24e+003    0          
     Persistence Time: 403 hr

Click to predict properties on the Chemicalize site


Advertisement