ChemSpider 2D Image | 4-[(Benzyloxy)carbonyl]phenyl 2-thiophenecarboxylate | C19H14O4S

4-[(Benzyloxy)carbonyl]phenyl 2-thiophenecarboxylate

  • Molecular FormulaC19H14O4S
  • Average mass338.377 Da
  • Monoisotopic mass338.061279 Da
  • ChemSpider ID641407

More details:

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

2-Thiophènecarboxylate de 4-[(benzyloxy)carbonyl]phényle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 4-[(phenylmethoxy)carbonyl]phenyl ester [ACD/Index Name]
4-[(Benzyloxy)carbonyl]phenyl 2-thiophenecarboxylate [ACD/IUPAC Name]
4-[(Benzyloxy)carbonyl]phenyl thiophene-2-carboxylate
4-[(Benzyloxy)carbonyl]phenyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
4-[benzyloxycarbonyl]phenyl thiophene-2-carboxylate
Thiophene-2-carboxylic acid 4-benzyloxycarbonyl-phenyl ester

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

ZINC00149539 [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: 499.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.9±24.6 °C
Index of Refraction: 1.628
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3617.12
ACD/KOC (pH 5.5): 12265.09
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3617.12
ACD/KOC (pH 7.4): 12265.09
Polar Surface Area: 81 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 260.9±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  1.252
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.941E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -6.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0629
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7538  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8223  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4358
   Biowin6 (MITI Non-Linear Model):   0.2624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2455
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 11.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.0426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6770 E-12 cm3/molecule-sec
      Half-Life =     0.682 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.728E+004
      Log Koc:  4.238 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.380E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.812  days   
  Kb Half-Life at pH 7:      58.124  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.694 (BCF = 494.6)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.967E+005  hours   (1.236E+004 days)
    Half-Life from Model Lake : 3.237E+006  hours   (1.349E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0904          16.4         1000       
   Water     15.5            360          1000       
   Soil      79.6            720          1000       
   Sediment  4.86            3.24e+003    0          
     Persistence Time: 783 hr

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