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Search term: MF = 'C_{15}H_{24}O_{3}S'
ChemSpider 2D Image | 5-[(Nonylsulfanyl)methyl]-2-furoic acid | C15H24O3S

5-[(Nonylsulfanyl)methyl]-2-furoic acid

  • Molecular FormulaC15H24O3S
  • Average mass284.414 Da
  • Monoisotopic mass284.144623 Da
  • ChemSpider ID2947109

More details:

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

2-Furancarboxylic acid, 5-[(nonylthio)methyl]- [ACD/Index Name]
5-[(Nonylsulfanyl)methyl]-2-furoesäure [German] [ACD/IUPAC Name]
5-[(Nonylsulfanyl)methyl]-2-furoic acid [ACD/IUPAC Name]
Acide 5-[(nonylsulfanyl)méthyl]-2-furoïque [French] [ACD/IUPAC Name]
355430-44-3 [RN]
5-((nonylthio)methyl)furan-2-carboxylic acid
5-(nonylsulfanylmethyl)furan-2-carboxylic acid
5-(nonylthiomethyl)furan-2-carboxylic acid
5-[(nonylsulfanyl)methyl]furan-2-carboxylic acid
5-[(nonylthio)methyl]-2-furoic acid
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 415.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 204.8±25.9 °C
    Index of Refraction: 1.520
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 94.76
    ACD/KOC (pH 5.5): 206.87
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 13.10
    ACD/KOC (pH 7.4): 28.60
    Polar Surface Area: 76 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 263.6±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-007  (Modified Grain method)
    Subcooled liquid VP: 9.26E-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):  0.2704
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13225 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 :   1.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.629E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8974
   Biowin2 (Non-Linear Model)     :   0.9622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5995
   Biowin6 (MITI Non-Linear Model):   0.5820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7141
 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):  0.00123 Pa (9.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00243 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0807 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5231 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6073
      Log Koc:  3.783 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.028E+004  hours   (3345 days)
    Half-Life from Model Lake : 8.759E+005  hours   (3.65E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.0964          3.92         1000       
   Water     10.1            360          1000       
   Soil      54.1            720          1000       
   Sediment  35.7            3.24e+003    0          
     Persistence Time: 927 hr

    Click to predict properties on the Chemicalize site


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