ChemSpider 2D Image | 2-Methyl-2-propanyl 2-thiophenecarboxylate | C9H12O2S

2-Methyl-2-propanyl 2-thiophenecarboxylate

  • Molecular FormulaC9H12O2S
  • Average mass184.255 Da
  • Monoisotopic mass184.055801 Da
  • ChemSpider ID14017062

More details:






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

2-Methyl-2-propanyl 2-thiophenecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Thiophènecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
[939-62-8]
939-62-8 [RN]
CA-5111
MFCD18909502 [MDL number]
t-butyl 2-thienoate
tert-butyl thiophene-2-carboxylate

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

Density: 1.1±0.0 g/cm3
Boiling Point: 241.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 47.9±0.0 kJ/mol
Flash Point: 100.0±0.0 °C
Index of Refraction: 1.516
Molar Refractivity: 50.3±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.61
ACD/KOC (pH 5.5): 1055.92
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.61
ACD/KOC (pH 7.4): 1055.92
Polar Surface Area: 55 Å2
Polarizability: 19.9±0.0 10-24cm3
Surface Tension: 36.8±0.0 dyne/cm
Molar Volume: 166.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0264  (Modified Grain method)
    Subcooled liquid VP: 0.0376 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):  140.9
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  711.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.542E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -2.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6501
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6012
   Biowin6 (MITI Non-Linear Model):   0.6155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1487
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.01 Pa (0.0376 mm Hg)
  Log Koa (Koawin est  ): 5.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-007 
       Octanol/air (Koa) model:  1.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-005 
       Mackay model           :  4.79E-005 
       Octanol/air (Koa) model:  1.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1893 E-12 cm3/molecule-sec
      Half-Life =     1.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.1
      Log Koc:  2.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.618 (BCF = 41.51)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.41  hours
    Half-Life from Model Lake :      325.5  hours   (13.56 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.58  percent
    Total to Air:                2.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            27.9         1000       
   Water     17.3            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.404           8.1e+003     0          
     Persistence Time: 956 hr




                    

Click to predict properties on the Chemicalize site






Advertisement