ChemSpider 2D Image | Thiophene, 2-neopentyl- | C9H14S

Thiophene, 2-neopentyl-

  • Molecular FormulaC9H14S
  • Average mass154.273 Da
  • Monoisotopic mass154.081619 Da
  • ChemSpider ID475418

More details:

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

2-(2,2-Dimethylpropyl)thiophen [German] [ACD/IUPAC Name]
2-(2,2-Dimethylpropyl)thiophene [ACD/IUPAC Name]
2-(2,2-Diméthylpropyl)thiophène [French] [ACD/IUPAC Name]
Thiophene, 2-(2,2-dimethylpropyl)- [ACD/Index Name]
Thiophene, 2-neopentyl-
2-Neopentylthiophene
4891-29-6 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 189.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 47.2±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: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 448.14
ACD/KOC (pH 5.5): 2750.96
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 448.14
ACD/KOC (pH 7.4): 2750.96
Polar Surface Area: 28 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 31.3±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.349  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.31
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.473 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]:  3.869E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -0.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5448
   Biowin2 (Non-Linear Model)     :   0.4187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2910
   Biowin6 (MITI Non-Linear Model):   0.2253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1449
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6978
     BioHC Half-Life (days)     :  49.8681

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  42.5 Pa (0.319 mm Hg)
  Log Koa (Koawin est  ): 4.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-008 
       Octanol/air (Koa) model:  9.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.55E-006 
       Mackay model           :  5.64E-006 
       Octanol/air (Koa) model:  7.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3313 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1143
      Log Koc:  3.058 

 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 = 2.545 (BCF = 350.4)
       log Kow used: 4.21 (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:              84.50  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    27.80  percent
    Total to Air:               56.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            10.1         1000       
   Water     12.4            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  4.78            8.1e+003     0          
     Persistence Time: 638 hr

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