ChemSpider 2D Image | MFCD00143182 | C9H14S

MFCD00143182

  • Molecular FormulaC9H14S
  • Average mass154.273 Da
  • Monoisotopic mass154.081619 Da
  • ChemSpider ID10774049

More details:

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

102871-31-8 [RN]
3-Pentylthiophen [German] [ACD/IUPAC Name]
3-Pentylthiophene [ACD/IUPAC Name]
3-Pentylthiophène [French] [ACD/IUPAC Name]
MFCD00143182
Thiophene, 3-pentyl- [ACD/Index Name]
[102871-31-8] [RN]
3-amylthiophene
3-N-PENTYLTHIOPHENE
3-Pentylthiophene (en)
More...

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

615FDD13VG [DBID]
CCRIS 4693 [DBID]
UNII:615FDD13VG [DBID]
UNII-615FDD13VG [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 205.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.3±3.0 kJ/mol
    Flash Point: 54.6±4.9 °C
    Index of Refraction: 1.508
    Molar Refractivity: 48.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1285.34
    ACD/KOC (pH 5.5): 5848.37
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1285.34
    ACD/KOC (pH 7.4): 5848.37
    Polar Surface Area: 28 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 161.3±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.71
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -0.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8372
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0817  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8257  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.4051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1087
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4163
     BioHC Half-Life (days)     :  26.0779

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16.1 Pa (0.121 mm Hg)
  Log Koa (Koawin est  ): 4.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-007 
       Octanol/air (Koa) model:  1.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-006 
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9716 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 2.630 (BCF = 426.7)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  0.01 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.34  hours
    Half-Life from Model Lake :      118.8  hours   (4.949 days)

 Removal In Wastewater Treatment:
    Total removal:              85.31  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    32.29  percent
    Total to Air:               52.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.65            8.86         1000       
   Water     16.7            360          1000       
   Soil      77.4            720          1000       
   Sediment  4.29            3.24e+003    0          
     Persistence Time: 371 hr

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