ChemSpider 2D Image | 5-{[(4-Chlorophenyl)sulfanyl]methyl}-2-furoic acid | C12H9ClO3S

5-{[(4-Chlorophenyl)sulfanyl]methyl}-2-furoic acid

  • Molecular FormulaC12H9ClO3S
  • Average mass268.716 Da
  • Monoisotopic mass267.996094 Da
  • ChemSpider ID2082721

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

2-Furancarboxylic acid, 5-[[(4-chlorophenyl)thio]methyl]- [ACD/Index Name]
5-{[(4-Chlorophenyl)sulfanyl]methyl}-2-furoic acid [ACD/IUPAC Name]
5-{[(4-Chlorphenyl)sulfanyl]methyl}-2-furoesäure [German] [ACD/IUPAC Name]
Acide 5-{[(4-chlorophényl)sulfanyl]méthyl}-2-furoïque [French] [ACD/IUPAC Name]
5-(((4-chlorophenyl)thio)methyl)furan-2-carboxylic acid
5-(4-Chloro-phenylsulfanylmethyl)-furan-2-carboxylic acid
5-[(4-chlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
5-[(4-chlorophenylthio)methyl]furan-2-carboxylic acid
5-{[(4-chlorophenyl)sulfanyl]methyl}furan-2-carboxylic acid
5-{[(4-chlorophenyl)thio]methyl}-2-furoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_000999 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 444.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 222.8±28.7 °C
Index of Refraction: 1.654
Molar Refractivity: 67.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 18.82
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.88
Polar Surface Area: 76 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 184.7±5.0 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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  7.873
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0084 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -8.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6141
   Biowin2 (Non-Linear Model)     :   0.4013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2895
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1195
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 12.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  0.283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7382 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1602
      Log Koc:  3.205 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.078E+006  hours   (2.116E+005 days)
    Half-Life from Model Lake :  5.54E+007  hours   (2.308E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00149         5.27         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.32            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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