ChemSpider 2D Image | Ethyl 5-(3-butyl-2-methyleneheptyl)-2-thiophenecarboxylate | C19H30O2S

Ethyl 5-(3-butyl-2-methyleneheptyl)-2-thiophenecarboxylate

  • Molecular FormulaC19H30O2S
  • Average mass322.505 Da
  • Monoisotopic mass322.196655 Da
  • ChemSpider ID9155418

More details:

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

2-Thiophenecarboxylic acid, 5-(3-butyl-2-methyleneheptyl)-, ethyl ester [ACD/Index Name]
5-(3-Butyl-2-méthylèneheptyl)-2-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(3-butyl-2-methyleneheptyl)-2-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-(3-butyl-2-methylenheptyl)-2-thiophencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 413.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.9±25.4 °C
Index of Refraction: 1.503
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.97
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 103319.00
ACD/KOC (pH 5.5): 135122.97
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 103319.00
ACD/KOC (pH 7.4): 135122.97
Polar Surface Area: 55 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 326.5±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) =  7.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-006  (Modified Grain method)
    Subcooled liquid VP: 2.34E-005 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):  0.001514
       log Kow used: 7.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.363E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.94  (KowWin est)
  Log Kaw used:  -1.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0397
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1485  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0810  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3660
   Biowin6 (MITI Non-Linear Model):   0.2313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3099
 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):  0.00312 Pa (2.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  0.000953 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0336 
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  0.0708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8702 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.761 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.114E+004
      Log Koc:  4.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.529 (BCF = 3379)
       log Kow used: 7.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.000549 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.748  hours
    Half-Life from Model Lake :      191.5  hours   (7.978 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           3.05         1000       
   Water     3.79            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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