ChemSpider 2D Image | N,N'-BIS(2-CHLOROETHYLTHIOACETYL)-1,2-ETHYLENEDIAMINE | C10H18Cl2N2O2S2

N,N'-BIS(2-CHLOROETHYLTHIOACETYL)-1,2-ETHYLENEDIAMINE

  • Molecular FormulaC10H18Cl2N2O2S2
  • Average mass333.298 Da
  • Monoisotopic mass332.018677 Da
  • ChemSpider ID12796

More details:

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

2-(2-chloroethylsulfanyl)-N-[2-[[2-(2-chloroethylsulfanyl)acetyl]amino]ethyl]acetamide
870-05-3 [RN]
Acetamide, N,N'-1,2-ethanediylbis[2-[(2-chloroethyl)thio]- [ACD/Index Name]
N,N'-1,2-Ethandiylbis{2-[(2-chlorethyl)sulfanyl]acetamid} [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis{2-[(2-chloroethyl)sulfanyl]acetamide} [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis{2-[(2-chloroéthyl)sulfanyl]acétamide} [French] [ACD/IUPAC Name]
N,N'-BIS(2-CHLOROETHYLTHIOACETYL)-1,2-ETHYLENEDIAMINE
212-792-7 [EINECS]
Acetamide, N,N'-1,2-ethanediylbis(2-((2-chloroethyl)thio)- (9CI)
Acetamide, N,N'-1,2-ethanediylbis[2-[ (2-chloroethyl)thio]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5UM10NZN3Y [DBID]
AI3-23286 [DBID]
FEMA No. 2035 [DBID]
NSC 41126 [DBID]
NSC 6744 [DBID]
NSC41126 [DBID]
NSC6744 [DBID]
UNII:5UM10NZN3Y [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.2±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.01
ACD/KOC (pH 5.5): 125.62
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.01
ACD/KOC (pH 7.4): 125.62
Polar Surface Area: 109 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 256.2±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    Subcooled liquid VP: 2.7E-009 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):  695.6
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30841 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -13.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7864
   Biowin2 (Non-Linear Model)     :   0.4882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0079  (months      )
   Biowin4 (Primary Survey Model) :   3.5765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3714
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1211
 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):  3.6E-007 Pa (2.7E-009 mm Hg)
  Log Koa (Koawin est  ): 14.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33 
       Octanol/air (Koa) model:  238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8666 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2397
      Log Koc:  3.380 

 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 = 0.247 (BCF = 1.765)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.492E+012  hours   (1.038E+011 days)
    Half-Life from Model Lake : 2.718E+013  hours   (1.133E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.17e-006       6.28         1000       
   Water     39.9            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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