ChemSpider 2D Image | (4S)-4-(Methyldisulfanyl)pentanoic acid | C6H12O2S2

(4S)-4-(Methyldisulfanyl)pentanoic acid

  • Molecular FormulaC6H12O2S2
  • Average mass180.288 Da
  • Monoisotopic mass180.027863 Da
  • ChemSpider ID9666848

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-(Methyldisulfanyl)pentanoic acid [ACD/IUPAC Name]
(4S)-4-(Methyldisulfanyl)pentansäure [German] [ACD/IUPAC Name]
Acide (4S)-4-(méthyldisulfanyl)pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-(methyldithio)-, (4S)- [ACD/Index Name]
796073-63-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.3±6.0 kJ/mol
Flash Point: 139.6±23.2 °C
Index of Refraction: 1.542
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 36.11
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 150.5±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000733  (Modified Grain method)
    Subcooled liquid VP: 0.00239 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):  946.5
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2078.2 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 :   2.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -6.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7344
   Biowin2 (Non-Linear Model)     :   0.7487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4059
   Biowin6 (MITI Non-Linear Model):   0.3217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7498
 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):  0.319 Pa (0.00239 mm Hg)
  Log Koa (Koawin est  ): 8.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-006 
       Octanol/air (Koa) model:  9.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00034 
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  0.00765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.6351 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.5
      Log Koc:  1.352 

 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: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.726E+004  hours   (1552 days)
    Half-Life from Model Lake : 4.066E+005  hours   (1.694E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.0855          1.04         1000       
   Water     25.3            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 491 hr

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