ChemSpider 2D Image | Succinylcholine | C14H30N2O4

Succinylcholine

  • Molecular FormulaC14H30N2O4
  • Average mass290.398 Da
  • Monoisotopic mass290.219452 Da
  • ChemSpider ID5123
  • Charge - Charge


More details:






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

2,2'-[(1,4-Dioxo-1,4-butandiyl)bis(oxy)]bis(N,N,N-trimethylethanaminium) [German] [ACD/IUPAC Name]
2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]bis(N,N,N-trimethylethanaminium) [ACD/IUPAC Name]
2,2'-[(1,4-Dioxo-1,4-butanediyl)bis(oxy)]bis(N,N,N-triméthyléthanaminium) [French] [ACD/IUPAC Name]
Ethanaminium, 2,2'-[(1,4-dioxo-1,4-butanediyl)bis(oxy)]bis[N,N,N-trimethyl- [ACD/Index Name]
Succinylcholine [Wiki]
QUELICIN PRESERVATIVE FREE
2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)
2-[1,4-dioxo-4-(2-trimethylammonioethoxy)butoxy]ethyl-trimethylammonium
2-[4-keto-4-(2-trimethylammonioethoxy)butanoyl]oxyethyl-trimethyl-ammonium
More...

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

BRN 1805311 [DBID]
C07546 [DBID]
HSDB 3254 [DBID]
Lopac-S-8251 [DBID]
NCGC00015971-01 [DBID]
NSC151059 [DBID]
NSC221197 [DBID]
NSC49132 [DBID]
PubChem Substance ID 329831176 [DBID]
ZINC01530820 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -5.86
ACD/LogD (pH 5.5): -6.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -7.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-014  (Modified Grain method)
    Subcooled liquid VP: 1.97E-011 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):  1e+006
       log Kow used: -7.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.758 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.94  (KowWin est)
  Log Kaw used:  -18.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9577
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8867  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8254
   Biowin6 (MITI Non-Linear Model):   0.8790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4206
 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):  2.63E-009 Pa (1.97E-011 mm Hg)
  Log Koa (Koawin est  ): 10.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  0.022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3453 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.849 Hrs
   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    :  62.34
      Log Koc:  1.795 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.930E-002  L/mol-sec
  Kb Half-Life at pH 8:      89.836  days   
  Kb Half-Life at pH 7:       2.460  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -7.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.178E+017  hours   (1.324E+016 days)
    Half-Life from Model Lake : 3.466E+018  hours   (1.444E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.28e-009       7.7          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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