ChemSpider 2D Image | 2-Undecyltetrahydrothiophene | C15H30S

2-Undecyltetrahydrothiophene

  • Molecular FormulaC15H30S
  • Average mass242.464 Da
  • Monoisotopic mass242.206818 Da
  • ChemSpider ID118959

More details:






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

2-n-undecyltetrahydrothiophene
2-Undecyltetrahydrothiophen [German] [ACD/IUPAC Name]
2-Undecyltetrahydrothiophene [ACD/IUPAC Name]
2-Undécyltétrahydrothiophène [French] [ACD/IUPAC Name]
85438-98-8 [RN]
Tetrahydro-2-undecylthiophene
Thiophene, tetrahydro-2-undecyl- [ACD/Index Name]
2-UN-Tth
91840-07-2 [RN]
UTHT

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

C11082 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 322.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 135.4±15.7 °C
Index of Refraction: 1.478
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 308852.31
ACD/KOC (pH 5.5): 295894.94
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 308852.31
ACD/KOC (pH 7.4): 295894.94
Polar Surface Area: 25 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 274.3±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000454  (Modified Grain method)
    Subcooled liquid VP: 0.00121 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):  0.02173
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.666E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -0.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7405
   Biowin2 (Non-Linear Model)     :   0.8037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9617  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7670  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5570
   Biowin6 (MITI Non-Linear Model):   0.6036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3781
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6104
     BioHC Half-Life (days)     :  40.7770

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 7.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  5.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.000459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9288 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.934E+004
      Log Koc:  4.841 

 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 = 3.149 (BCF = 1409)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.0138 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.655  hours
    Half-Life from Model Lake :      148.6  hours   (6.193 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.261           6.77         1000       
   Water     4.05            360          1000       
   Soil      29.5            720          1000       
   Sediment  66.2            3.24e+003    0          
     Persistence Time: 1.18e+003 hr




                    

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