ChemSpider 2D Image | 2,2'-THIODIETHANOL BIS(3-AMINOCROTONATE) | C12H20N2O4S

2,2'-THIODIETHANOL BIS(3-AMINOCROTONATE)

  • Molecular FormulaC12H20N2O4S
  • Average mass288.363 Da
  • Monoisotopic mass288.114380 Da
  • ChemSpider ID4942345

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,2'E)Bis(3-amino-2-buténoate) de sulfanediyldi-2,1-éthanediyle [French] [ACD/IUPAC Name]
2,2'-THIODIETHANOL BIS(3-AMINOCROTONATE)
2-Butenoic acid, 3-amino-, thiodi-2,1-ethanediyl ester, (2Z,2'E)- [ACD/Index Name]
Sulfandiyldi-2,1-ethandiyl-(2Z,2'E)bis(3-amino-2-butenoat) [German] [ACD/IUPAC Name]
Sulfanediyldi-2,1-ethanediyl (2Z,2'E)bis(3-amino-2-butenoate) [ACD/IUPAC Name]
2-Butenoic acid, 3-amino-, thiodi-2,1-ethanediyl ester [ACD/Index Name]
3-Thia-1,5-pentanediol bis(β-aminocrotonate)
Advastab A 70
Crotonic acid, 3-amino-, thiodiethylene ester
Ethanol, 2,2'-thiodi-, bis(3-aminocrotonate)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NV4QFI538P [DBID]
UNII:NV4QFI538P [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 478.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.2±27.3 °C
Index of Refraction: 1.542
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 30.48
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 72.36
Polar Surface Area: 130 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 241.7±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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  2.702e+005
       log Kow used: -0.31 (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:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -13.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2663
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9762  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8192
   Biowin6 (MITI Non-Linear Model):   0.5837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3321
 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):  0.00504 Pa (3.78E-005 mm Hg)
  Log Koa (Koawin est  ): 13.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000595 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0678 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.9
      Log Koc:  2.497 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.716E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.658  years  
  Kb Half-Life at pH 7:      46.576  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.009E+012  hours   (1.67E+011 days)
    Half-Life from Model Lake : 4.373E+013  hours   (1.822E+012 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       5.96e-009       2.08         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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