ChemSpider 2D Image | BICISATE | C12H24N2O4S2

BICISATE

  • Molecular FormulaC12H24N2O4S2
  • Average mass324.460 Da
  • Monoisotopic mass324.117737 Da
  • ChemSpider ID65035

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,2'R)-2,2'-(1,2-Éthanediyldiimino)bis(3-sulfanylpropanoate) de diéthyle [French] [ACD/IUPAC Name]
121251-02-3 [RN]
3JXF0Z0XOI
BICISATE
Diethyl (2R,2'R)-2,2'-(1,2-ethanediyldiimino)bis(3-sulfanylpropanoate) [ACD/IUPAC Name]
Diethyl-(2R,2'R)-2,2'-(1,2-ethandiyldiimino)bis(3-sulfanylpropanoat) [German] [ACD/IUPAC Name]
(2R)-2-[2-[[(1R)-2-ethoxy-1-(mercaptomethyl)-2-oxoethyl]amino]ethylamino]-3-mercaptopropanoic acid ethyl ester
(2R)-2-[2-[[(1R)-2-ethoxy-2-keto-1-(mercaptomethyl)ethyl]amino]ethylamino]-3-mercapto-propionic acid ethyl ester
121251-02-3 (Free base)
14344-58-2 [RN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 444.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.4±28.7 °C
Index of Refraction: 1.512
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 28.26
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.11
ACD/KOC (pH 7.4): 285.50
Polar Surface Area: 154 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 280.1±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-006  (Modified Grain method)
    Subcooled liquid VP: 1.72E-005 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):  7.383e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0704e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.256E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -11.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2491
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9241  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6969
   Biowin6 (MITI Non-Linear Model):   0.4747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1995
 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):  0.00229 Pa (1.72E-005 mm Hg)
  Log Koa (Koawin est  ): 11.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  0.172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0451 
       Mackay model           :  0.0947 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.3718 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  410.1
      Log Koc:  2.613 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.397E+010  hours   (9.987E+008 days)
    Half-Life from Model Lake : 2.615E+011  hours   (1.089E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.08e-006       1.04         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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