ChemSpider 2D Image | 2-Dodecyltetrahydrothiophene | C16H32S

2-Dodecyltetrahydrothiophene

  • Molecular FormulaC16H32S
  • Average mass256.490 Da
  • Monoisotopic mass256.222473 Da
  • ChemSpider ID391367

More details:

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

2-Dodecyltetrahydrothiophen [German] [ACD/IUPAC Name]
2-Dodecyltetrahydrothiophene [ACD/IUPAC Name]
2-Dodécyltétrahydrothiophène [French] [ACD/IUPAC Name]
2-n-dodecyltetrahydrothiophene
78313-84-5 [RN]
Thiophene, 2-dodecyltetrahydro- [ACD/Index Name]
2-dodecylthiolane
2-DO-Tth
DTHT

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

C11076 [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: 337.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 144.4±15.7 °C
Index of Refraction: 1.478
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 8.03
ACD/BCF (pH 5.5): 748186.88
ACD/KOC (pH 5.5): 557424.75
ACD/LogD (pH 7.4): 8.03
ACD/BCF (pH 7.4): 748186.88
ACD/KOC (pH 7.4): 557424.75
Polar Surface Area: 25 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 290.8±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) =  7.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000175  (Modified Grain method)
    Subcooled liquid VP: 0.000584 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):  0.006919
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.536E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.61  (KowWin est)
  Log Kaw used:  -0.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7339
   Biowin2 (Non-Linear Model)     :   0.7703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5647
   Biowin6 (MITI Non-Linear Model):   0.6094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4041
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6768
     BioHC Half-Life (days)     :  47.5134

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0779 Pa (0.000584 mm Hg)
  Log Koa (Koawin est  ): 7.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-005 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3418 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.279E+005
      Log Koc:  5.107 

 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 = 2.476 (BCF = 299.4)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.0183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      152.7  hours   (6.361 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.93  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.238           6.53         1000       
   Water     3.84            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.5            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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