ChemSpider 2D Image | MFCD00027315 | C14H30S

MFCD00027315

  • Molecular FormulaC14H30S
  • Average mass230.453 Da
  • Monoisotopic mass230.206818 Da
  • ChemSpider ID62630

More details:






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

1-(Heptylsulfanyl)heptan [German] [ACD/IUPAC Name]
1-(Heptylsulfanyl)heptane [ACD/IUPAC Name]
1-(Heptylsulfanyl)heptane [French] [ACD/IUPAC Name]
1-(heptylsulfanyl)heptane|HEPTYL SULFIDE
211-101-6 [EINECS]
629-65-2 [RN]
Diheptyl sulfide
Heptane, 1,1'-thiobis- [ACD/Index Name]
Heptyl Sulfide
MFCD00027315
More...

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

AI3-18867 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1664 (estimated with error: 46) NIST Spectra mainlib_232844
      1674 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 80 C; CAS no: 629652; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AWHMDS; Data type: Kovats RI; Authors: Zotov, L.N.; Golovkin, G.V.; Golovnya, R.V., GC Behaviour of Symmetrical n-Dialkyl Sulphides under Isothermal and Temperature Programming Conditions, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 6-10.) NIST Spectra nist ri
      1696 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 629652; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Golovkin, G.V.; Smol'chenko, A.I.; Zotov, L.N.; Sazonov, S.E., Systems of gas-chromatographic retention indices for identifying pesticides by means of selective detectors, Zh. Anal. Khim., 35(5), 1980, 651-655, In original 964-968.) NIST Spectra nist ri
    • Retention Index (Linear):

      1682 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 3.9 K/min; Start T: 80 C; End T: 250 C; CAS no: 629652; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AWHMDS; Data type: Linear RI; Authors: Zotov, L.N.; Golovkin, G.V.; Golovnya, R.V., GC Behaviour of Symmetrical n-Dialkyl Sulphides under Isothermal and Temperature Programming Conditions, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 6-10.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 300.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 148.9±12.3 °C
Index of Refraction: 1.460
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 163919.14
ACD/KOC (pH 5.5): 188021.95
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 163919.14
ACD/KOC (pH 7.4): 188021.95
Polar Surface Area: 25 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 273.6±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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000818  (Modified Grain method)
    MP  (exp database):  70 deg C
    BP  (exp database):  298 deg C
    Subcooled liquid VP: 0.00217 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):  0.04604
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-002  atm-m3/mole
   Group Method:   6.58E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.388E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -0.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8547
   Biowin2 (Non-Linear Model)     :   0.9684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2866  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0534  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6204
   Biowin6 (MITI Non-Linear Model):   0.7437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3534
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1592
     BioHC Half-Life (days)     :  14.4282

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.289 Pa (0.00217 mm Hg)
  Log Koa (Koawin est  ): 6.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  1.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000374 
       Mackay model           :  0.000829 
       Octanol/air (Koa) model:  0.000132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5582 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.679E+004
      Log Koc:  4.566 

 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 = 3.045 (BCF = 1110)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.563  hours
    Half-Life from Model Lake :      144.3  hours   (6.014 days)

 Removal In Wastewater Treatment:
    Total removal:              94.73  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    87.69  percent
    Total to Air:                6.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.577           7.65         1000       
   Water     6.56            208          1000       
   Soil      32.9            416          1000       
   Sediment  60              1.87e+003    0          
     Persistence Time: 607 hr




                    

Click to predict properties on the Chemicalize site






Advertisement