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ChemSpider 2D Image | N,N'-{Disulfanediylbis[2,1-ethanediyl(N'-methylcarbamimidoyl)]}dimethanesulfonamide | C10H24N6O4S4

N,N'-{Disulfanediylbis[2,1-ethanediyl(N'-methylcarbamimidoyl)]}dimethanesulfonamide

  • Molecular FormulaC10H24N6O4S4
  • Average mass420.595 Da
  • Monoisotopic mass420.074188 Da
  • ChemSpider ID128900

More details:






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

289-992-6 [EINECS]
Methanesulfonamide, N-[(1E,10Z)-1-(methylimino)-10-[(methylsulfonyl)amino]-5,6-dithia-2,9,11-triazadodec-10-en-1-yl]- [ACD/Index Name]
N,N'-{Disulfandiylbis[2,1-ethandiyl(N'-methylcarbamimidoyl)]}dimethansulfonamid [German] [ACD/IUPAC Name]
N,N'-{Disulfanediylbis[2,1-ethanediyl(N'-methylcarbamimidoyl)]}dimethanesulfonamide [ACD/IUPAC Name]
N,N'-{Disulfanediylbis[2,1-éthanediyl(N'-méthylcarbamimidoyl)]}diméthanesulfonamide [French] [ACD/IUPAC Name]
1-METHANESULFONYL-3-(2-{[2-(1-METHANESULFONYL-2-METHYLCARBAMIMIDAMIDO)ETHYL]DISULFANYL}ETHYL)-2-METHYLGUANIDINE
90060-06-3 [RN]
bis((N(1)-methyl-N(2)-methylsulfonyl)guanidinylethyl)disulfide
M&B 37622
N',N'''-dimesyl-N,N''-dimethyl-5,6-dithia-2,9-diazadecanediamidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 580.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.7±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 101.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.70
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.38
Polar Surface Area: 208 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 288.0±7.0 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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-012  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  107.4
       log Kow used: 0.02 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.515E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -19.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5473
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3398
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6218
 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):  8.8E-008 Pa (6.6E-010 mm Hg)
  Log Koa (Koawin est  ): 19.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.1 
       Octanol/air (Koa) model:  3.34E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 392.6833 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.612 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9220
      Log Koc:  3.965 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.387E+017  hours   (2.661E+016 days)
    Half-Life from Model Lake : 6.967E+018  hours   (2.903E+017 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       5.69e-011       0.654        1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr




                    

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