ChemSpider 2D Image | 3-hexylthiophene | C10H16S

3-hexylthiophene

  • Molecular FormulaC10H16S
  • Average mass168.299 Da
  • Monoisotopic mass168.097275 Da
  • ChemSpider ID492780

More details:

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

1693-86-3 [RN]
3-Hexylthiophen [German] [ACD/IUPAC Name]
3-hexylthiophene [ACD/IUPAC Name]
3-Hexylthiophène [French] [ACD/IUPAC Name]
MFCD00143181 [MDL number]
Thiophene, 3-hexyl- [ACD/Index Name]
[1693-86-3] [RN]
1-(Thien-3-yl)hexane
104934-50-1 [RN]
3-(Hex-1-yl)thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

399051_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02512478 [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: 225.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 64.2±4.9 °C
Index of Refraction: 1.505
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2520.32
ACD/KOC (pH 5.5): 9470.17
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2520.32
ACD/KOC (pH 7.4): 9470.17
Polar Surface Area: 28 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 177.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0422  (Modified Grain method)
    Subcooled liquid VP: 0.0476 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):  4.831
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -0.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8305
   Biowin2 (Non-Linear Model)     :   0.9543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8055  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3785
   Biowin6 (MITI Non-Linear Model):   0.4110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1347
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4827
     BioHC Half-Life (days)     :  30.3861

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.35 Pa (0.0476 mm Hg)
  Log Koa (Koawin est  ): 5.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-007 
       Octanol/air (Koa) model:  2.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-005 
       Mackay model           :  3.78E-005 
       Octanol/air (Koa) model:  2.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3847 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3249
      Log Koc:  3.512 

 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 = 3.008 (BCF = 1019)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.0133 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.381  hours
    Half-Life from Model Lake :      123.8  hours   (5.16 days)

 Removal In Wastewater Treatment:
    Total removal:              90.84  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    51.97  percent
    Total to Air:               38.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.26            8.45         1000       
   Water     14.1            360          1000       
   Soil      73.7            720          1000       
   Sediment  10.9            3.24e+003    0          
     Persistence Time: 433 hr

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