ChemSpider 2D Image | MFCD04038430 | C9H12O2S

MFCD04038430

  • Molecular FormulaC9H12O2S
  • Average mass184.255 Da
  • Monoisotopic mass184.055801 Da
  • ChemSpider ID14978005

More details:

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

317385-62-9 [RN]
3-Thiophènecarboxylate de butyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, butyl ester [ACD/Index Name]
Butyl 3-thiophenecarboxylate [ACD/IUPAC Name]
Butyl thiophene-3-carboxylate
Butyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
MFCD04038430
[317385-62-9] [RN]
3-THIOPHENECARBOXYLIC ACID N-BUTYL ESTER

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 249.1±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 104.4±19.8 °C
    Index of Refraction: 1.517
    Molar Refractivity: 50.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 123.04
    ACD/KOC (pH 5.5): 1090.57
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 123.04
    ACD/KOC (pH 7.4): 1090.57
    Polar Surface Area: 55 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 166.3±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00855  (Modified Grain method)
    Subcooled liquid VP: 0.0154 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):  113.3
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.1 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]:  1.829E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -2.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6810
   Biowin6 (MITI Non-Linear Model):   0.7893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4023
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.05 Pa (0.0154 mm Hg)
  Log Koa (Koawin est  ): 5.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  1.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-005 
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  1.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6480 E-12 cm3/molecule-sec
      Half-Life =     1.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.7
      Log Koc:  2.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.704 (BCF = 50.55)
       log Kow used: 3.12 (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:               8.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.63  percent
    Total to Air:                2.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.68            33.6         1000       
   Water     23              360          1000       
   Soil      73.9            720          1000       
   Sediment  0.482           3.24e+003    0          
     Persistence Time: 453 hr

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