ChemSpider 2D Image | 4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl 2-thiophenecarboxylate | C18H15ClO4S

4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl 2-thiophenecarboxylate

  • Molecular FormulaC18H15ClO4S
  • Average mass362.827 Da
  • Monoisotopic mass362.037964 Da
  • ChemSpider ID1698035

More details:

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

2-Thiophènecarboxylate de 4-butyl-6-chloro-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 4-butyl-6-chloro-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
4-Butyl-6-chlor-2-oxo-2H-chromen-7-yl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl 2-thiophenecarboxylate [ACD/IUPAC Name]
(4-butyl-6-chloro-2-oxochromen-7-yl) thiophene-2-carboxylate
4-butyl-6-chloro-2-oxo-2H-chromen-7-yl thiophene-2-carboxylate
4-butyl-6-chloro-2-oxochromen-7-yl thiophene-2-carboxylate
MFCD03029893
Thiophene-2-carboxylic acid 4-butyl-6-chloro-2-oxo-2H-chromen-7-yl ester

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

ZINC02960314 [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: 557.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.7±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.97
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5522.16
    ACD/KOC (pH 5.5): 16603.28
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5522.16
    ACD/KOC (pH 7.4): 16603.28
    Polar Surface Area: 81 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 270.5±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-010  (Modified Grain method)
    Subcooled liquid VP: 4.94E-008 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):  0.0662
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.240E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8492
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8859  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5223
   Biowin6 (MITI Non-Linear Model):   0.2078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0925
 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):  6.59E-006 Pa (4.94E-008 mm Hg)
  Log Koa (Koawin est  ): 11.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6762 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.939 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.455E+004
      Log Koc:  4.163 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.712 (BCF = 5153)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.571E+004  hours   (1905 days)
    Half-Life from Model Lake : 4.988E+005  hours   (2.078E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0779          1.5          1000       
   Water     9.78            360          1000       
   Soil      43.2            720          1000       
   Sediment  46.9            3.24e+003    0          
     Persistence Time: 848 hr

    Click to predict properties on the Chemicalize site


    Advertisement