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Search term: MF = 'C_{24}H_{37}NO_{3}S'
ChemSpider 2D Image | (3R,4S)-3-Methyl-3-(2-pyridinylsulfanyl)-4-tetradecyldihydro-2,5-furandione | C24H37NO3S

(3R,4S)-3-Methyl-3-(2-pyridinylsulfanyl)-4-tetradecyldihydro-2,5-furandione

  • Molecular FormulaC24H37NO3S
  • Average mass419.621 Da
  • Monoisotopic mass419.249420 Da
  • ChemSpider ID8987347

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-3-Methyl-3-(2-pyridinylsulfanyl)-4-tetradecyldihydro-2,5-furandion [German] [ACD/IUPAC Name]
(3R,4S)-3-Methyl-3-(2-pyridinylsulfanyl)-4-tetradecyldihydro-2,5-furandione [ACD/IUPAC Name]
(3R,4S)-3-Méthyl-3-(2-pyridinylsulfanyl)-4-tétradécyldihydro-2,5-furanedione [French] [ACD/IUPAC Name]
2,5-Furandione, dihydro-3-methyl-3-(2-pyridinylthio)-4-tetradecyl-, (3R,4S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.4±27.3 °C
Index of Refraction: 1.531
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 7.35
ACD/BCF (pH 5.5): 227397.80
ACD/KOC (pH 5.5): 237645.11
ACD/LogD (pH 7.4): 7.35
ACD/BCF (pH 7.4): 227459.72
ACD/KOC (pH 7.4): 237709.83
Polar Surface Area: 82 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 389.2±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) =  9.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-010  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  4.582e-005
       log Kow used: 9.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.881E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.02  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3177
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1439  (months      )
   Biowin4 (Primary Survey Model) :   3.3392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1864
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6616
 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):  4.48E-006 Pa (3.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  52.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4077 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.1E+005
      Log Koc:  5.708 

 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 = 0.543 (BCF = 3.49)
       log Kow used: 9.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9997  hours   (416.5 days)
    Half-Life from Model Lake : 1.092E+005  hours   (4551 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0662          12           1000       
   Water     1.3             1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

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