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Search term: MF = 'C_{10}H_{16}S'
ChemSpider 2D Image | 3-Butyl-2,5-dimethylthiophene | C10H16S

3-Butyl-2,5-dimethylthiophene

  • Molecular FormulaC10H16S
  • Average mass168.299 Da
  • Monoisotopic mass168.097275 Da
  • ChemSpider ID19565481

More details:

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

3-Butyl-2,5-dimethylthiophen [German] [ACD/IUPAC Name]
3-Butyl-2,5-dimethylthiophene [ACD/IUPAC Name]
3-Butyl-2,5-diméthylthiophène [French] [ACD/IUPAC Name]
Thiophene, 3-butyl-2,5-dimethyl- [ACD/Index Name]
595565-29-0 [RN]
98837-51-5 [RN]
Poly(3-butylthiophene-2,5-diyl)
Poly(3-butylthiophene-2,5-diyl), regiorandom
Poly(3-butylthiophene-2,5-diyl), regioregular

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

Density: 0.9±0.0 g/cm3
Boiling Point: 224.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 44.2±0.0 kJ/mol
Flash Point: 63.7±0.0 °C
Index of Refraction: 1.510
Molar Refractivity: 53.1±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1126.06
ACD/KOC (pH 5.5): 5319.96
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1126.06
ACD/KOC (pH 7.4): 5319.96
Polar Surface Area: 28 Å2
Polarizability: 21.1±0.0 10-24cm3
Surface Tension: 32.1±0.0 dyne/cm
Molar Volume: 177.3±0.0 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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0325  (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):  3.873
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.858E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -0.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9399
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3461
   Biowin6 (MITI Non-Linear Model):   0.3006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4700
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2660
     BioHC Half-Life (days)     :  18.4494

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.35 Pa (0.0476 mm Hg)
  Log Koa (Koawin est  ): 5.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-007 
       Octanol/air (Koa) model:  5.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-005 
       Mackay model           :  3.78E-005 
       Octanol/air (Koa) model:  4.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9332 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 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    :  2557
      Log Koc:  3.408 

 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 = 3.095 (BCF = 1244)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.00921 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.406  hours
    Half-Life from Model Lake :      124.1  hours   (5.172 days)

 Removal In Wastewater Treatment:
    Total removal:              89.20  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    58.65  percent
    Total to Air:               30.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.477           3.21         1000       
   Water     13.5            360          1000       
   Soil      72.9            720          1000       
   Sediment  13.2            3.24e+003    0          
     Persistence Time: 454 hr

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