ChemSpider 2D Image | 1,1'-(Disulfanediyldicarbonothioyl)di(4-piperidinecarboxylic acid) | C14H20N2O4S4

1,1'-(Disulfanediyldicarbonothioyl)di(4-piperidinecarboxylic acid)

  • Molecular FormulaC14H20N2O4S4
  • Average mass408.580 Da
  • Monoisotopic mass408.030579 Da
  • ChemSpider ID8607031

More details:

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

1,1'-(Disulfandiyldicarbonothioyl)di(4-piperidincarbonsäure) [German] [ACD/IUPAC Name]
1,1'-(Disulfanediyldicarbonothioyl)di(4-piperidinecarboxylic acid) [ACD/IUPAC Name]
Acide 1,1'-(disulfanediyldicarbonothioyl)di(4-pipéridinecarboxylique) [French] [ACD/IUPAC Name]
1,1'-Disulfannebis(carbonothioyl)bis(piperidine-4-carboxylic acid)
1-[(4-Carboxypiperidine-1-carbothioyl)disulfanyl]carbothioylpiperidine-4-carboxylic acid
146931-12-6 [RN]
4-PIPERIDINECARBOXYLIC ACID 1,1'-(DITHIODICARBONOTHIOYL)BIS-
FLA 99

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

Density: 1.5±0.1 g/cm3
Boiling Point: 626.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 101.2±6.0 kJ/mol
Flash Point: 332.8±34.3 °C
Index of Refraction: 1.709
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.79
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 94.2±3.0 dyne/cm
Molar Volume: 264.2±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-010 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):  88.91
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.745E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6984
   Biowin2 (Non-Linear Model)     :   0.1814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0255  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0417
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3284
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 15.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  603 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.8308 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.745 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.2
      Log Koc:  2.226 

 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: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.49E+011  hours   (3.121E+010 days)
    Half-Life from Model Lake : 8.171E+012  hours   (3.405E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000315        0.625        1000       
   Water     20.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.0935          3.24e+003    0          
     Persistence Time: 728 hr

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