ChemSpider 2D Image | Sulfide, cyclopentyl propyl | C8H16S

Sulfide, cyclopentyl propyl

  • Molecular FormulaC8H16S
  • Average mass144.278 Da
  • Monoisotopic mass144.097275 Da
  • ChemSpider ID465970

More details:






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

(Propylsulfanyl)cyclopentan [German] [ACD/IUPAC Name]
(Propylsulfanyl)cyclopentane [ACD/IUPAC Name]
(Propylsulfanyl)cyclopentane [French] [ACD/IUPAC Name]
Cyclopentane, (propylthio)- [ACD/Index Name]
Sulfide, cyclopentyl propyl
7133-14-4 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 202.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 67.7±15.4 °C
Index of Refraction: 1.486
Molar Refractivity: 45.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 383.65
ACD/KOC (pH 5.5): 2461.40
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 383.65
ACD/KOC (pH 7.4): 2461.40
Polar Surface Area: 25 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 31.4±5.0 dyne/cm
Molar Volume: 156.8±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.589  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  57.85
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -1.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6789
   Biowin2 (Non-Linear Model)     :   0.7231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8803  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4735
   Biowin6 (MITI Non-Linear Model):   0.5139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3679
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9744
     BioHC Half-Life (days)     :   9.4271

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  71.6 Pa (0.537 mm Hg)
  Log Koa (Koawin est  ): 4.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19E-008 
       Octanol/air (Koa) model:  1.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-006 
       Mackay model           :  3.35E-006 
       Octanol/air (Koa) model:  1.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2460 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 2.133 (BCF = 136)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.0019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.596  hours
    Half-Life from Model Lake :      118.1  hours   (4.922 days)

 Removal In Wastewater Treatment:
    Total removal:              51.27  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    14.34  percent
    Total to Air:               36.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            8.49         1000       
   Water     17.6            360          1000       
   Soil      79.7            720          1000       
   Sediment  1.13            3.24e+003    0          
     Persistence Time: 370 hr




                    

Click to predict properties on the Chemicalize site






Advertisement