ChemSpider 2D Image | di-Isoamylthiomalate | C14H26O4S

di-Isoamylthiomalate

  • Molecular FormulaC14H26O4S
  • Average mass290.419 Da
  • Monoisotopic mass290.155182 Da
  • ChemSpider ID95905

More details:

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

1,4-Bis(3-methylbutyl) 2-mercaptobutanedioate
268-416-7 [EINECS]
2-Sulfanylsuccinate de bis(3-méthylbutyle) [French] [ACD/IUPAC Name]
68084-03-7 [RN]
Bis(3-methylbutyl) 2-sulfanylsuccinate [ACD/IUPAC Name]
Bis(3-methylbutyl)-2-sulfanylsuccinat [German] [ACD/IUPAC Name]
Butanedioic acid, 2-mercapto-, bis(3-methylbutyl) ester [ACD/Index Name]
Butanedioic acid, mercapto-, bis(3-methylbutyl) ester
di-Isoamylthiomalate
DIISOPENTYL THIOMALATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R38N4Y43EC [DBID]
UNII:R38N4Y43EC [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 368.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 228.6±11.6 °C
Index of Refraction: 1.467
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 612.49
ACD/KOC (pH 5.5): 3431.47
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 357.64
ACD/KOC (pH 7.4): 2003.71
Polar Surface Area: 91 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 281.8±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000771  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.789
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3331 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.152E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -5.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9576
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8867  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6323
   Biowin6 (MITI Non-Linear Model):   0.7231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4939
 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):  0.103 Pa (0.000771 mm Hg)
  Log Koa (Koawin est  ): 9.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-005 
       Octanol/air (Koa) model:  0.000363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  0.0282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5698 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  498.5
      Log Koc:  2.698 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.139E-002  L/mol-sec
  Kb Half-Life at pH 8:     156.093  days   
  Kb Half-Life at pH 7:       4.274  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.424 (BCF = 265.3)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5253  hours   (218.9 days)
    Half-Life from Model Lake : 5.745E+004  hours   (2394 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.411           5.08         1000       
   Water     22.6            360          1000       
   Soil      73.7            720          1000       
   Sediment  3.28            3.24e+003    0          
     Persistence Time: 505 hr

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