ChemSpider 2D Image | Phenyl 2-thiophenecarboxylate | C11H8O2S

Phenyl 2-thiophenecarboxylate

  • Molecular FormulaC11H8O2S
  • Average mass204.245 Da
  • Monoisotopic mass204.024506 Da
  • ChemSpider ID498858

More details:

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

2-Thiophènecarboxylate de phényle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, phenyl ester [ACD/Index Name]
Phenyl 2-thiophenecarboxylate [ACD/IUPAC Name]
Phenyl thiophene-2-carboxylate
Phenyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
2-thiophenecarboxylic acid phenyl ester
881-89-0 [RN]
AC1LCBRX
AGN-PC-0JT4GD
BUCUTHKQTIKRHI-UHFFFAOYSA-N
More...

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

AO-548/41044782 [DBID]
Maybridge1_003133 [DBID]
PC-0094935 [DBID]
ZINC00140759 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 323.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 149.3±20.4 °C
Index of Refraction: 1.610
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.25
ACD/KOC (pH 5.5): 1627.50
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.25
ACD/KOC (pH 7.4): 1627.50
Polar Surface Area: 55 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 162.3±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000298  (Modified Grain method)
    Subcooled liquid VP: 0.00109 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):  148.7
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.386E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -3.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9526
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5140
   Biowin6 (MITI Non-Linear Model):   0.5092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4627
 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):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 6.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  6.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  5.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6984 E-12 cm3/molecule-sec
      Half-Life =     1.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  916.8
      Log Koc:  2.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.506 (BCF = 32.07)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      121.5  hours   (5.063 days)
    Half-Life from Model Lake :       1445  hours   (60.22 days)

 Removal In Wastewater Treatment:
    Total removal:               5.09  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.60  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            24           1000       
   Water     25.2            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.332           3.24e+003    0          
     Persistence Time: 461 hr

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